2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile

C10H4F4N2 — CID 169121731

IUPAC2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C(F)(F)F)c(F)cc1C#N
InChIInChI=1S/C10H4F4N2/c11-9-4-7(5-16)6(1-2-15)3-8(9)10(12,13)14/h3-4H,1H2
InChIKeyCLYWAJFSFDZUKJ-UHFFFAOYSA-N
MW228.15 g/mol
LogP2.78
Rot. Bonds1

About 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile

2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile (PubChem CID 169121731) has the molecular formula C10H4F4N2 and a molecular weight of 228.15 g/mol. Its IUPAC name is 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
PubChem CID169121731
Molecular FormulaC10H4F4N2
Molecular Weight228.15 g/mol
Exact Mass228.03
IUPAC Name2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C(F)(F)F)c(F)cc1C#N
InChIInChI=1S/C10H4F4N2/c11-9-4-7(5-16)6(1-2-15)3-8(9)10(12,13)14/h3-4H,1H2
InChIKeyCLYWAJFSFDZUKJ-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

4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654
5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 170996563
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile (CID 169121731) is 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile is N#CCc1cc(C(F)(F)F)c(F)cc1C#N.
What is the InChIKey of 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile?
The InChIKey is CLYWAJFSFDZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F4N2/c11-9-4-7(5-16)6(1-2-15)3-8(9)10(12,13)14/h3-4H,1H2.
What are the key properties of 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile?
2-(cyanomethyl)-5-fluoro-4-(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 2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169121731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).