3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile

C9H5F4N — CID 79560257

IUPAC3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile
SMILESN#CC(c1ccccc1F)C(F)(F)F
InChIInChI=1S/C9H5F4N/c10-8-4-2-1-3-6(8)7(5-14)9(11,12)13/h1-4,7H
InChIKeyHJCQPXLWBMVJPU-UHFFFAOYSA-N
MW203.14 g/mol
LogP3.00
Rot. Bonds1

About 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile

3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile (PubChem CID 79560257) has the molecular formula C9H5F4N and a molecular weight of 203.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile
PubChem CID79560257
Molecular FormulaC9H5F4N
Molecular Weight203.14 g/mol
Exact Mass203.04
IUPAC Name3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile
SMILESN#CC(c1ccccc1F)C(F)(F)F
InChIInChI=1S/C9H5F4N/c10-8-4-2-1-3-6(8)7(5-14)9(11,12)13/h1-4,7H
InChIKeyHJCQPXLWBMVJPU-UHFFFAOYSA-N
XLogP3.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-2-(2-fluorophenyl)acetonitrile
CID 53400325
3,3,3-trifluoro-2-(2-fluorophenyl)sulfanylpropanenitrile
CID 79559751
(2R)-2-(2-fluorophenyl)-2-(methylamino)acetonitrile
CID 28520327
2-(2-fluorophenyl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 166065174
1-fluoro-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene
CID 84777046
2-(2-fluorophenyl)-2-isocyanatoacetonitrile
CID 82884776
3,3,3-trifluoro-2-(2-fluorophenyl)propanal
CID 84778914
2-(benzhydrylamino)-2-(2-fluorophenyl)acetonitrile
CID 59412400
3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140123
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
1-[bromo-(2-fluorophenyl)methyl]-2-fluorobenzene
CID 22565374
bis(2-fluorophenyl)methanol
CID 18424663

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile (CID 79560257) is 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile is N#CC(c1ccccc1F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile?
The InChIKey is HJCQPXLWBMVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N/c10-8-4-2-1-3-6(8)7(5-14)9(11,12)13/h1-4,7H.
What are the key properties of 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile?
3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile has a molecular weight of 203.14 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile is sourced from PubChem (CID 79560257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).