2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile

C10H4F7N — CID 118851669

IUPAC2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)c(C(F)(F)F)cc1F
InChIInChI=1S/C10H4F7N/c11-8-4-7(10(15,16)17)6(9(12,13)14)3-5(8)1-2-18/h3-4H,1H2
InChIKeyMUKKSDHMHITUEK-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.93
Rot. Bonds1

About 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile

2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile (PubChem CID 118851669) has the molecular formula C10H4F7N and a molecular weight of 271.14 g/mol. Its IUPAC name is 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
PubChem CID118851669
Molecular FormulaC10H4F7N
Molecular Weight271.14 g/mol
Exact Mass271.02
IUPAC Name2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)c(C(F)(F)F)cc1F
InChIInChI=1S/C10H4F7N/c11-8-4-7(10(15,16)17)6(9(12,13)14)3-5(8)1-2-18/h3-4H,1H2
InChIKeyMUKKSDHMHITUEK-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-[2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704330
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[3,5-difluoro-2,4-bis(trifluoromethyl)phenyl]acetonitrile
CID 167035323
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile
CID 177068334
5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247
6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
3-(cyanomethyl)-2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 162523513
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile (CID 118851669) is 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(C(F)(F)F)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is MUKKSDHMHITUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F7N/c11-8-4-7(10(15,16)17)6(9(12,13)14)3-5(8)1-2-18/h3-4H,1H2.
What are the key properties of 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile?
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 271.14 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 118851669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).