3-chloro-4-(phenoxymethyl)benzonitrile

C14H10ClNO — CID 102665790

IUPAC3-chloro-4-(phenoxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H10ClNO/c15-14-8-11(9-16)6-7-12(14)10-17-13-4-2-1-3-5-13/h1-8H,10H2
InChIKeyCFVCGZWLUOABHB-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.79
Rot. Bonds3

About 3-chloro-4-(phenoxymethyl)benzonitrile

3-chloro-4-(phenoxymethyl)benzonitrile (PubChem CID 102665790) has the molecular formula C14H10ClNO and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-chloro-4-(phenoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(phenoxymethyl)benzonitrile
PubChem CID102665790
Molecular FormulaC14H10ClNO
Molecular Weight243.69 g/mol
Exact Mass243.05
IUPAC Name3-chloro-4-(phenoxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H10ClNO/c15-14-8-11(9-16)6-7-12(14)10-17-13-4-2-1-3-5-13/h1-8H,10H2
InChIKeyCFVCGZWLUOABHB-UHFFFAOYSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
CID 67990848
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(phenoxymethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(phenoxymethyl)benzonitrile (CID 102665790) is 3-chloro-4-(phenoxymethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(phenoxymethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(phenoxymethyl)benzonitrile is N#Cc1ccc(COc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(phenoxymethyl)benzonitrile?
The InChIKey is CFVCGZWLUOABHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO/c15-14-8-11(9-16)6-7-12(14)10-17-13-4-2-1-3-5-13/h1-8H,10H2.
What are the key properties of 3-chloro-4-(phenoxymethyl)benzonitrile?
3-chloro-4-(phenoxymethyl)benzonitrile has a molecular weight of 243.69 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(phenoxymethyl)benzonitrile is sourced from PubChem (CID 102665790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).