2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile

C12H14FNO2 — CID 103376524

IUPAC2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESCc1cc(C(C#N)OCCCO)ccc1F
InChIInChI=1S/C12H14FNO2/c1-9-7-10(3-4-11(9)13)12(8-14)16-6-2-5-15/h3-4,7,12,15H,2,5-6H2,1H3
InChIKeyYSNZSBRBKXCGHC-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.10
Rot. Bonds5

About 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile

2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile (PubChem CID 103376524) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile
PubChem CID103376524
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile
SMILESCc1cc(C(C#N)OCCCO)ccc1F
InChIInChI=1S/C12H14FNO2/c1-9-7-10(3-4-11(9)13)12(8-14)16-6-2-5-15/h3-4,7,12,15H,2,5-6H2,1H3
InChIKeyYSNZSBRBKXCGHC-UHFFFAOYSA-N
XLogP2.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.10
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-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376466
2-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375920
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376654
2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile
CID 103376500
2-(2-hydroxyethoxy)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 103376060
2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103376070
2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
CID 86716235
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375794
2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376670
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
CID 82077124
2-(4-bromo-2-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376678

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile (CID 103376524) is 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile is Cc1cc(C(C#N)OCCCO)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile?
The InChIKey is YSNZSBRBKXCGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-9-7-10(3-4-11(9)13)12(8-14)16-6-2-5-15/h3-4,7,12,15H,2,5-6H2,1H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile?
2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile has a molecular weight of 223.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile is sourced from PubChem (CID 103376524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).