methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol

C48H41Br3ClF12IN6O10 — CID 161191347

IUPACmethane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC.COC(=O)c1cnc(C(F)(F)F)c(Br)c1.COC(=O)c1cnc(C(F)(F)F)c(C)c1.COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(I)c(Br)c1.Cc1cc(C=O)cnc1C(F)(F)F.Cc1cc(CO)cnc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2.C8H5BrF3NO2.C8H8F3NO.C8H6F3NO.C7H5BrClNO2.C7H5BrINO2.CH4/c1-5-3-6(8(14)15-2)4-13-7(5)9(10,11)12;1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12;2*1-5-2-6(4-13)3-12-7(5)8(9,10)11;2*1-12-7(11)4-2-5(8)6(9)10-3-4;/h3-4H,1-2H3;2-3H,1H3;2-3,13H,4H2,1H3;2-4H,1H3;2*2-3H,1H3;1H4
InChIKeyUTTMQRNDPYWNLN-UHFFFAOYSA-N
MW1491.93 g/mol
LogP14.12
Rot. Bonds6

About methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol

methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 161191347) has the molecular formula C48H41Br3ClF12IN6O10 and a molecular weight of 1491.93 g/mol. Its IUPAC name is methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Namemethane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID161191347
Molecular FormulaC48H41Br3ClF12IN6O10
Molecular Weight1491.93 g/mol
Exact Mass1487.90
IUPAC Namemethane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC.COC(=O)c1cnc(C(F)(F)F)c(Br)c1.COC(=O)c1cnc(C(F)(F)F)c(C)c1.COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(I)c(Br)c1.Cc1cc(C=O)cnc1C(F)(F)F.Cc1cc(CO)cnc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2.C8H5BrF3NO2.C8H8F3NO.C8H6F3NO.C7H5BrClNO2.C7H5BrINO2.CH4/c1-5-3-6(8(14)15-2)4-13-7(5)9(10,11)12;1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12;2*1-5-2-6(4-13)3-12-7(5)8(9,10)11;2*1-12-7(11)4-2-5(8)6(9)10-3-4;/h3-4H,1-2H3;2-3H,1H3;2-3,13H,4H2,1H3;2-4H,1H3;2*2-3H,1H3;1H4
InChIKeyUTTMQRNDPYWNLN-UHFFFAOYSA-N
XLogP14.12
TPSA219.84 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.93
LogP ≤ 514.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

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Related Compounds

5-Bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-bromo-6-(trifluoromethyl)-3-pyridinyl]methanol;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
CID 159174710
3-Bromo-5-(dimethoxymethyl)-2-methyl-1-oxidopyridin-1-ium;3-bromo-5-(dimethoxymethyl)-2-methylpyridine;[3-bromo-5-(dimethoxymethyl)-2-pyridinyl]methanol;5-bromo-6-(hydroxymethyl)pyridine-3-carbaldehyde;5-bromo-6-methylpyridine-3-carbaldehyde
CID 157773799
(6-Chloro-5-methyl-3-pyridinyl)methanol;5-formyl-3-methylpyridine-2-carbonitrile;5-(hydroxymethyl)-3-methylpyridine-2-carbonitrile;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 157919296
5,6-Dimethylpyridine-3-carbaldehyde;(5,6-dimethyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5,6-dimethylpyridine-3-carboxylate
CID 158603602
3-Bromo-5-(methoxymethyl)-2-methylpyridine;5-bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate
CID 158961841
5-Bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride
CID 159529163
Methyl 5-bromo-6-(bromomethyl)pyridine-3-carboxylate;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(4-hydroxybutyl)pyridine-3-carboxylate;methyl 5-bromo-6-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate
CID 160013946
5-Bromo-6-methylpyridine-3-carbaldehyde;(5-bromo-6-methyl-3-pyridinyl)methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate
CID 160435313
5-Bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 160591616
5-Bromo-2-chloropyridine-3-carboxylic acid;carbanide;palladium;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 160712917
1-(Bromomethyl)-3-fluorobenzene;2-bromopyridine;ethane;2-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[2-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 160872808
(6-Chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
CID 161112049

Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol (CID 161191347) is methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol is C.COC(=O)c1cnc(C(F)(F)F)c(Br)c1.COC(=O)c1cnc(C(F)(F)F)c(C)c1.COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(I)c(Br)c1.Cc1cc(C=O)cnc1C(F)(F)F.Cc1cc(CO)cnc1C(F)(F)F.
What is the InChIKey of methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is UTTMQRNDPYWNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2.C8H5BrF3NO2.C8H8F3NO.C8H6F3NO.C7H5BrClNO2.C7H5BrINO2.CH4/c1-5-3-6(8(14)15-2)4-13-7(5)9(10,11)12;1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12;2*1-5-2-6(4-13)3-12-7(5)8(9,10)11;2*1-12-7(11)4-2-5(8)6(9)10-3-4;/h3-4H,1-2H3;2-3H,1H3;2-3,13H,4H2,1H3;2-4H,1H3;2*2-3H,1H3;1H4.
What are the key properties of methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol?
methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 1491.93 g/mol, XLogP of 14.12, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-iodopyridine-3-carboxylate;methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;5-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde;[5-methyl-6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 161191347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).