5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline

C33H38BrF6N3O — CID 158299041

IUPAC5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
SMILESC.CC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO.C8H10BrN.C7H6F3N.CH4/c1-3-22-12(2)16-8-7-14(11-21-16)9-13-5-4-6-15(10-13)17(18,19)20;1-6(2)8-4-3-7(9)5-10-8;8-7(9,10)5-2-1-3-6(11)4-5;/h4-8,10-12H,3,9H2,1-2H3;3-6H,1-2H3;1-4H,11H2;1H4
InChIKeyGMGVNEJCPVXLDZ-UHFFFAOYSA-N
MW686.58 g/mol
LogP10.68
Rot. Bonds6

About 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline

5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline (PubChem CID 158299041) has the molecular formula C33H38BrF6N3O and a molecular weight of 686.58 g/mol. Its IUPAC name is 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
PubChem CID158299041
Molecular FormulaC33H38BrF6N3O
Molecular Weight686.58 g/mol
Exact Mass685.21
IUPAC Name5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
SMILESC.CC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO.C8H10BrN.C7H6F3N.CH4/c1-3-22-12(2)16-8-7-14(11-21-16)9-13-5-4-6-15(10-13)17(18,19)20;1-6(2)8-4-3-7(9)5-10-8;8-7(9,10)5-2-1-3-6(11)4-5;/h4-8,10-12H,3,9H2,1-2H3;3-6H,1-2H3;1-4H,11H2;1H4
InChIKeyGMGVNEJCPVXLDZ-UHFFFAOYSA-N
XLogP10.68
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.58
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Rel-3-bromo-2-((((1s,4s)-4-phenylcyclohexyl)oxy)methyl)pyridine
CID 140802397
2-[[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methyl]pyridine
CID 68374301
4-(Pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
CID 127252204
3-Bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine
CID 139432882
3-Bromo-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]pyridine
CID 140802363
3-Bromo-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pyridine
CID 140802365
3-Bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine
CID 140802371
3-Bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine
CID 140802373
3-Bromo-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine
CID 140802398
3-Bromo-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyridine
CID 140802399
5-Heptyl-2-[4-[[[4-(5-heptyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772282
5-Pentyl-2-[4-[[[4-(5-pentyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772286

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline (CID 158299041) is 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline is C.CC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
The InChIKey is GMGVNEJCPVXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO.C8H10BrN.C7H6F3N.CH4/c1-3-22-12(2)16-8-7-14(11-21-16)9-13-5-4-6-15(10-13)17(18,19)20;1-6(2)8-4-3-7(9)5-10-8;8-7(9,10)5-2-1-3-6(11)4-5;/h4-8,10-12H,3,9H2,1-2H3;3-6H,1-2H3;1-4H,11H2;1H4.
What are the key properties of 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline has a molecular weight of 686.58 g/mol, XLogP of 10.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline is sourced from PubChem (CID 158299041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).