2-fluoro-3-(4-fluorophenyl)propanenitrile

C9H7F2N — CID 115013228

IUPAC2-fluoro-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(F)Cc1ccc(F)cc1
InChIInChI=1S/C9H7F2N/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9H,5H2
InChIKeyIHIIMZCVZPBZBJ-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.23
Rot. Bonds2

About 2-fluoro-3-(4-fluorophenyl)propanenitrile

2-fluoro-3-(4-fluorophenyl)propanenitrile (PubChem CID 115013228) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-fluoro-3-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-fluoro-3-(4-fluorophenyl)propanenitrile
PubChem CID115013228
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name2-fluoro-3-(4-fluorophenyl)propanenitrile
SMILESN#CC(F)Cc1ccc(F)cc1
InChIInChI=1S/C9H7F2N/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9H,5H2
InChIKeyIHIIMZCVZPBZBJ-UHFFFAOYSA-N
XLogP2.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-fluorophenyl)-2-hydroxypropanenitrile
CID 45090363
2-amino-3-(4-fluorophenyl)propanenitrile
CID 45090820
1-fluoro-2-(4-fluorophenyl)ethanol
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3-(4-fluorophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 82079287
3-(4-fluorophenyl)-2-(4-propan-2-ylphenyl)propanenitrile
CID 82092276
(2S)-2-fluoro-3-(4-fluorophenyl)propan-1-ol
CID 101494276
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
2,2-dichloro-3-(4-fluorophenyl)propanenitrile
CID 54200981
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
3,3,3-trifluoro-2-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]propanenitrile
CID 103367260
2-[4-[(4-fluorophenyl)methyl]phenyl]acetonitrile
CID 14461233
(1R)-1,2-bis(4-fluorophenyl)ethanamine
CID 42058912

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-fluorophenyl)propanenitrile?
The IUPAC name of 2-fluoro-3-(4-fluorophenyl)propanenitrile (CID 115013228) is 2-fluoro-3-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 2-fluoro-3-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 2-fluoro-3-(4-fluorophenyl)propanenitrile is N#CC(F)Cc1ccc(F)cc1.
What is the InChIKey of 2-fluoro-3-(4-fluorophenyl)propanenitrile?
The InChIKey is IHIIMZCVZPBZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9H,5H2.
What are the key properties of 2-fluoro-3-(4-fluorophenyl)propanenitrile?
2-fluoro-3-(4-fluorophenyl)propanenitrile has a molecular weight of 167.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-fluorophenyl)propanenitrile is sourced from PubChem (CID 115013228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).