3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile

C9H5F4N — CID 116840719

IUPAC3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile
SMILESN#CCC(F)(F)c1ccc(F)c(F)c1
InChIInChI=1S/C9H5F4N/c10-7-2-1-6(5-8(7)11)9(12,13)3-4-14/h1-2,5H,3H2
InChIKeyACDMMCGLJPVNQM-UHFFFAOYSA-N
MW203.14 g/mol
LogP2.97
Rot. Bonds2

About 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile

3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile (PubChem CID 116840719) has the molecular formula C9H5F4N and a molecular weight of 203.14 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile
PubChem CID116840719
Molecular FormulaC9H5F4N
Molecular Weight203.14 g/mol
Exact Mass203.04
IUPAC Name3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile
SMILESN#CCC(F)(F)c1ccc(F)c(F)c1
InChIInChI=1S/C9H5F4N/c10-7-2-1-6(5-8(7)11)9(12,13)3-4-14/h1-2,5H,3H2
InChIKeyACDMMCGLJPVNQM-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
CID 116840682
3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile
CID 115016358
3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
CID 116840688
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
3,3-difluoro-3-(2-fluorophenyl)propanenitrile
CID 83855469
3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116840759
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234381
3,3-bis(4-fluorophenyl)-3-hydroxypropanenitrile
CID 171986042
3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483867
(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
CID 131059334
CID 169129166
CID 169129166
3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
CID 137362388

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile?
The IUPAC name of 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile (CID 116840719) is 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile is N#CCC(F)(F)c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile?
The InChIKey is ACDMMCGLJPVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N/c10-7-2-1-6(5-8(7)11)9(12,13)3-4-14/h1-2,5H,3H2.
What are the key properties of 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile?
3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile has a molecular weight of 203.14 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile is sourced from PubChem (CID 116840719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).