6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile

C10H4F4N2 — CID 171031126

IUPAC6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#CCc1ccc(C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C10H4F4N2/c11-9-7(5-16)6(3-4-15)1-2-8(9)10(12,13)14/h1-2H,3H2
InChIKeyDSEGPJFYUHUREN-UHFFFAOYSA-N
MW228.15 g/mol
LogP2.78
Rot. Bonds1

About 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile

6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile (PubChem CID 171031126) has the molecular formula C10H4F4N2 and a molecular weight of 228.15 g/mol. Its IUPAC name is 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
PubChem CID171031126
Molecular FormulaC10H4F4N2
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Name6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#CCc1ccc(C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C10H4F4N2/c11-9-7(5-16)6(3-4-15)1-2-8(9)10(12,13)14/h1-2H,3H2
InChIKeyDSEGPJFYUHUREN-UHFFFAOYSA-N
XLogP2.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(cyanomethyl)-2,3-difluorobenzonitrile
CID 119021855
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 171015995
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile
CID 84801945
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
CID 135742790
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-[4-(3-fluorophenyl)-2-(trifluoromethyl)phenyl]acetonitrile
CID 46313415

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile (CID 171031126) is 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile is N#CCc1ccc(C(F)(F)F)c(F)c1C#N.
What is the InChIKey of 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile?
The InChIKey is DSEGPJFYUHUREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F4N2/c11-9-7(5-16)6(3-4-15)1-2-8(9)10(12,13)14/h1-2H,3H2.
What are the key properties of 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile?
6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile has a molecular weight of 228.15 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).