2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile

C10H8F3N — CID 84668654

IUPAC2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N/c11-10(12,13)7-9-3-1-8(2-4-9)5-6-14/h1-4H,5,7H2
InChIKeyMDVMIMBQPIILLP-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.86
Rot. Bonds2

About 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile

2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile (PubChem CID 84668654) has the molecular formula C10H8F3N and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile
PubChem CID84668654
Molecular FormulaC10H8F3N
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N/c11-10(12,13)7-9-3-1-8(2-4-9)5-6-14/h1-4H,5,7H2
InChIKeyMDVMIMBQPIILLP-UHFFFAOYSA-N
XLogP2.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
CID 63203653
2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile
CID 175668652
2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-[4-[(4-fluorophenyl)methyl]phenyl]acetonitrile
CID 14461233
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
ethane;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143144792
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
4-(cyanomethyl)benzenesulfonyl fluoride
CID 165452761

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile (CID 84668654) is 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile is N#CCc1ccc(CC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile?
The InChIKey is MDVMIMBQPIILLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N/c11-10(12,13)7-9-3-1-8(2-4-9)5-6-14/h1-4H,5,7H2.
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile?
2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile has a molecular weight of 199.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile is sourced from PubChem (CID 84668654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).