3-[4-(1,1-difluoroethyl)phenyl]propanenitrile

C11H11F2N — CID 116991828

IUPAC3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
SMILESCC(F)(F)c1ccc(CCC#N)cc1
InChIInChI=1S/C11H11F2N/c1-11(12,13)10-6-4-9(5-7-10)3-2-8-14/h4-7H,2-3H2,1H3
InChIKeyJZGJGDZUXGTWAF-UHFFFAOYSA-N
MW195.21 g/mol
LogP3.25
Rot. Bonds3

About 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile

3-[4-(1,1-difluoroethyl)phenyl]propanenitrile (PubChem CID 116991828) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
PubChem CID116991828
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
SMILESCC(F)(F)c1ccc(CCC#N)cc1
InChIInChI=1S/C11H11F2N/c1-11(12,13)10-6-4-9(5-7-10)3-2-8-14/h4-7H,2-3H2,1H3
InChIKeyJZGJGDZUXGTWAF-UHFFFAOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
CID 84789993
3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
3-[4-(methylamino)phenyl]propanenitrile
CID 131609769
3-[4-(difluoromethyl)phenyl]propanenitrile
CID 118813073
3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
CID 19789029
4-(2-cyanoethyl)benzoic acid
CID 19879196
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
4-(2-cyanoethyl)benzenesulfonyl fluoride
CID 165452862

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile?
The IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile (CID 116991828) is 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile is CC(F)(F)c1ccc(CCC#N)cc1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile?
The InChIKey is JZGJGDZUXGTWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-11(12,13)10-6-4-9(5-7-10)3-2-8-14/h4-7H,2-3H2,1H3.
What are the key properties of 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile?
3-[4-(1,1-difluoroethyl)phenyl]propanenitrile has a molecular weight of 195.21 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)phenyl]propanenitrile is sourced from PubChem (CID 116991828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).