3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile

C17H10F3N3 — CID 15239029

IUPAC3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)c2ncc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H10F3N3/c1-10-5-13(12-4-2-3-11(7-12)8-21)16-14(6-10)23-15(9-22-16)17(18,19)20/h2-7,9H,1H3
InChIKeyLZZZZHIDCNVGNF-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.50
Rot. Bonds1

About 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile

3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile (PubChem CID 15239029) has the molecular formula C17H10F3N3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile
PubChem CID15239029
Molecular FormulaC17H10F3N3
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Name3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)c2ncc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H10F3N3/c1-10-5-13(12-4-2-3-11(7-12)8-21)16-14(6-10)23-15(9-22-16)17(18,19)20/h2-7,9H,1H3
InChIKeyLZZZZHIDCNVGNF-UHFFFAOYSA-N
XLogP4.50
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-7-methyl-5-[3-(trifluoromethyl)phenyl]quinoxaline
CID 15239013
3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
CID 162688128
3-(2-chloro-5-methylphenyl)benzonitrile
CID 70699759
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234
3-quinolin-8-ylbenzonitrile
CID 4189045
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 90722010
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377888
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
2-(difluoromethoxy)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methylquinoxaline
CID 126509096
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377828
3-[2-tert-butyl-7-[5-(2-tert-butylquinazolin-4-yl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]benzonitrile
CID 138708731

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile?
The IUPAC name of 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile (CID 15239029) is 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile.
What is the SMILES notation for 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile?
The canonical SMILES for 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile is Cc1cc(-c2cccc(C#N)c2)c2ncc(C(F)(F)F)nc2c1.
What is the InChIKey of 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile?
The InChIKey is LZZZZHIDCNVGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3/c1-10-5-13(12-4-2-3-11(7-12)8-21)16-14(6-10)23-15(9-22-16)17(18,19)20/h2-7,9H,1H3.
What are the key properties of 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile?
3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile has a molecular weight of 313.28 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-2-(trifluoromethyl)quinoxalin-5-yl]benzonitrile is sourced from PubChem (CID 15239029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).