1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene

C119H153F34N5O — CID 165054746

IUPAC1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(F)cccc1F.Cc1cccc(C(F)(F)F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccnc(C(F)(F)F)c1.FC(F)(F)c1cccc(C(F)(F)F)c1.FC(F)(F)c1ccnc(C(F)(F)F)n1.FC(F)(F)c1cncc(C(F)(F)F)c1.Fc1cccc(F)c1.[C-]#[N+]c1c(F)c(C)c(C)c(F)c1F
InChIInChI=1S/C9H6F3N.C8H4F6.C8H7F3O.C8H7F3.C7H3F6N.C7H6F3N.C7H6F2.4C7H8.C6H2F6N2.C6H4F2.12C2H6.CH4/c1-4-5(2)7(11)9(13-3)8(12)6(4)10;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;8-6(9,10)4-1-5(3-14-2-4)7(11,12)13;1-5-2-3-11-6(4-5)7(8,9)10;1-5-6(8)3-2-4-7(5)9;4*1-7-5-3-2-4-6-7;7-5(8,9)3-1-2-13-4(14-3)6(10,11)12;7-5-2-1-3-6(8)4-5;12*1-2;/h1-2H3;1-4H;2-5H,1H3;2-5H,1H3;1-3H;2-4H,1H3;2-4H,1H3;4*2-6H,1H3;1-2H;1-4H;12*1-2H3;1H4
InChIKeyQFQDUQVDZYEPTG-UHFFFAOYSA-N
MW2315.50 g/mol
LogP46.11
Rot. Bonds1

About 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene

1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene (PubChem CID 165054746) has the molecular formula C119H153F34N5O and a molecular weight of 2315.50 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene
PubChem CID165054746
Molecular FormulaC119H153F34N5O
Molecular Weight2315.50 g/mol
Exact Mass2314.15
IUPAC Name1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(F)cccc1F.Cc1cccc(C(F)(F)F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccnc(C(F)(F)F)c1.FC(F)(F)c1cccc(C(F)(F)F)c1.FC(F)(F)c1ccnc(C(F)(F)F)n1.FC(F)(F)c1cncc(C(F)(F)F)c1.Fc1cccc(F)c1.[C-]#[N+]c1c(F)c(C)c(C)c(F)c1F
InChIInChI=1S/C9H6F3N.C8H4F6.C8H7F3O.C8H7F3.C7H3F6N.C7H6F3N.C7H6F2.4C7H8.C6H2F6N2.C6H4F2.12C2H6.CH4/c1-4-5(2)7(11)9(13-3)8(12)6(4)10;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;8-6(9,10)4-1-5(3-14-2-4)7(11,12)13;1-5-2-3-11-6(4-5)7(8,9)10;1-5-6(8)3-2-4-7(5)9;4*1-7-5-3-2-4-6-7;7-5(8,9)3-1-2-13-4(14-3)6(10,11)12;7-5-2-1-3-6(8)4-5;12*1-2;/h1-2H3;1-4H;2-5H,1H3;2-5H,1H3;1-3H;2-4H,1H3;2-4H,1H3;4*2-6H,1H3;1-2H;1-4H;12*1-2H3;1H4
InChIKeyQFQDUQVDZYEPTG-UHFFFAOYSA-N
XLogP46.11
TPSA65.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms159
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002315.50
LogP ≤ 546.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene with MolForge

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Related Compounds

N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789666
N-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789690
N-(4-methoxyphenyl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 4425521
4-[1-(2,6-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26355114
4-[1-(2,5-Dimethoxybenzyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine
CID 45166129
4-[1-(2,3-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42421170
4-[1-(4-Fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine
CID 42424046
4-[1-(4-Fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42501824
4-[1-(2-Fluoro-5-methoxybenzyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine
CID 45205672
4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 117078803
5-(3'-Methoxybiphenyl-3-yl)-2-trifluoromethyl[1,8]naphthyridine
CID 10156605
1-(4-Fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole
CID 10311390

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene?
The IUPAC name of 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene (CID 165054746) is 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene.
What is the SMILES notation for 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene?
The canonical SMILES for 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(F)cccc1F.Cc1cccc(C(F)(F)F)c1.Cc1cccc(OC(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccnc(C(F)(F)F)c1.FC(F)(F)c1cccc(C(F)(F)F)c1.FC(F)(F)c1ccnc(C(F)(F)F)n1.FC(F)(F)c1cncc(C(F)(F)F)c1.Fc1cccc(F)c1.[C-]#[N+]c1c(F)c(C)c(C)c(F)c1F.
What is the InChIKey of 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene?
The InChIKey is QFQDUQVDZYEPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N.C8H4F6.C8H7F3O.C8H7F3.C7H3F6N.C7H6F3N.C7H6F2.4C7H8.C6H2F6N2.C6H4F2.12C2H6.CH4/c1-4-5(2)7(11)9(13-3)8(12)6(4)10;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;8-6(9,10)4-1-5(3-14-2-4)7(11,12)13;1-5-2-3-11-6(4-5)7(8,9)10;1-5-6(8)3-2-4-7(5)9;4*1-7-5-3-2-4-6-7;7-5(8,9)3-1-2-13-4(14-3)6(10,11)12;7-5-2-1-3-6(8)4-5;12*1-2;/h1-2H3;1-4H;2-5H,1H3;2-5H,1H3;1-3H;2-4H,1H3;2-4H,1H3;4*2-6H,1H3;1-2H;1-4H;12*1-2H3;1H4.
What are the key properties of 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene?
1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene has a molecular weight of 2315.50 g/mol, XLogP of 46.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)benzene;3,5-bis(trifluoromethyl)pyridine;2,4-bis(trifluoromethyl)pyrimidine;1,3-difluorobenzene;1,3-difluoro-2-methylbenzene;ethane;methane;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,4-trifluoro-3-isocyano-5,6-dimethylbenzene is sourced from PubChem (CID 165054746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).