3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile

C9H7F2NO — CID 115016358

IUPAC3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile
SMILESN#CCC(F)(F)c1ccc(O)cc1
InChIInChI=1S/C9H7F2NO/c10-9(11,5-6-12)7-1-3-8(13)4-2-7/h1-4,13H,5H2
InChIKeyDLRVCOYENXFKLJ-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.40
Rot. Bonds2

About 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile

3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile (PubChem CID 115016358) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile
PubChem CID115016358
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile
SMILESN#CCC(F)(F)c1ccc(O)cc1
InChIInChI=1S/C9H7F2NO/c10-9(11,5-6-12)7-1-3-8(13)4-2-7/h1-4,13H,5H2
InChIKeyDLRVCOYENXFKLJ-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-3,3-difluoropropanenitrile
CID 116840719
3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
CID 116840682
3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
CID 116840688
4-(1,1-difluoro-2-methoxyethyl)phenol
CID 83855813
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
4-(2-aminooxy-1,1-difluoroethyl)phenol
CID 115017673
4-(trifluoromethyl)(18F)phenol
CID 71660610
4-[1,1,2,2-tetrafluoro-2-(4-hydroxyphenyl)ethyl]phenol
CID 11369659
3,3-bis(4-fluorophenyl)-3-hydroxypropanenitrile
CID 171986042
2-(4-hydroxyphenyl)acetonitrile
CID 26548
3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 19425851
3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
CID 137362388

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile?
The IUPAC name of 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile (CID 115016358) is 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile.
What is the SMILES notation for 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile?
The canonical SMILES for 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile is N#CCC(F)(F)c1ccc(O)cc1.
What is the InChIKey of 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile?
The InChIKey is DLRVCOYENXFKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-9(11,5-6-12)7-1-3-8(13)4-2-7/h1-4,13H,5H2.
What are the key properties of 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile?
3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile has a molecular weight of 183.16 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(4-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 115016358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).