3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile

C16H13F2NO2 — CID 135176100

IUPAC3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile
SMILESN#CC(O)C(F)(F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H13F2NO2/c17-16(18,15(20)10-19)13-6-8-14(9-7-13)21-11-12-4-2-1-3-5-12/h1-9,15,20H,11H2
InChIKeyYBDZSIIRKWKNRL-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.24
Rot. Bonds5

About 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile

3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile (PubChem CID 135176100) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile
PubChem CID135176100
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile
SMILESN#CC(O)C(F)(F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H13F2NO2/c17-16(18,15(20)10-19)13-6-8-14(9-7-13)21-11-12-4-2-1-3-5-12/h1-9,15,20H,11H2
InChIKeyYBDZSIIRKWKNRL-UHFFFAOYSA-N
XLogP3.24
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-(4-phenylmethoxyphenyl)acetonitrile
CID 15557528
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetamide
CID 139613624
2,3-dihydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)propanenitrile
CID 171871416
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
CID 171230780
4-phenylmethoxybenzoic acid
CID 68896574
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
1-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-ol
CID 18927881
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230781

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile?
The IUPAC name of 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile (CID 135176100) is 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile.
What is the SMILES notation for 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile?
The canonical SMILES for 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile is N#CC(O)C(F)(F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile?
The InChIKey is YBDZSIIRKWKNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-16(18,15(20)10-19)13-6-8-14(9-7-13)21-11-12-4-2-1-3-5-12/h1-9,15,20H,11H2.
What are the key properties of 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile?
3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile has a molecular weight of 289.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile is sourced from PubChem (CID 135176100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).