2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile

C12H13F2NO2 — CID 103376500

IUPAC2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C12H13F2NO2/c13-12(14)10-4-1-3-9(7-10)11(8-15)17-6-2-5-16/h1,3-4,7,11-12,16H,2,5-6H2
InChIKeyQREMQUHUHVLSTH-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.59
Rot. Bonds6

About 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile

2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile (PubChem CID 103376500) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile
PubChem CID103376500
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile
SMILESN#CC(OCCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C12H13F2NO2/c13-12(14)10-4-1-3-9(7-10)11(8-15)17-6-2-5-16/h1,3-4,7,11-12,16H,2,5-6H2
InChIKeyQREMQUHUHVLSTH-UHFFFAOYSA-N
XLogP2.59
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(difluoromethyl)phenyl]-2-(2-hydroxyethoxy)acetonitrile
CID 103375914
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376654
2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376524
2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
CID 86716235
2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376466
2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile
CID 103376511
2-[1-(3-chlorophenyl)prop-2-ynoxy]ethanol
CID 174923221
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375794
2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376678
2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376670
2-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375920
2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103376070

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile (CID 103376500) is 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile is N#CC(OCCCO)c1cccc(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile?
The InChIKey is QREMQUHUHVLSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-12(14)10-4-1-3-9(7-10)11(8-15)17-6-2-5-16/h1,3-4,7,11-12,16H,2,5-6H2.
What are the key properties of 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile?
2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile has a molecular weight of 241.24 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile is sourced from PubChem (CID 103376500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).