3-[(3,5-difluorophenoxy)methyl]benzonitrile

C14H9F2NO — CID 62784850

IUPAC3-[(3,5-difluorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H9F2NO/c15-12-5-13(16)7-14(6-12)18-9-11-3-1-2-10(4-11)8-17/h1-7H,9H2
InChIKeyBPPRGKOXDWTDRQ-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.42
Rot. Bonds3

About 3-[(3,5-difluorophenoxy)methyl]benzonitrile

3-[(3,5-difluorophenoxy)methyl]benzonitrile (PubChem CID 62784850) has the molecular formula C14H9F2NO and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-[(3,5-difluorophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,5-difluorophenoxy)methyl]benzonitrile
PubChem CID62784850
Molecular FormulaC14H9F2NO
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-[(3,5-difluorophenoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H9F2NO/c15-12-5-13(16)7-14(6-12)18-9-11-3-1-2-10(4-11)8-17/h1-7H,9H2
InChIKeyBPPRGKOXDWTDRQ-UHFFFAOYSA-N
XLogP3.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[(5-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 126955115
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802181
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164610225

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(3,5-difluorophenoxy)methyl]benzonitrile (CID 62784850) is 3-[(3,5-difluorophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(3,5-difluorophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(3,5-difluorophenoxy)methyl]benzonitrile is N#Cc1cccc(COc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[(3,5-difluorophenoxy)methyl]benzonitrile?
The InChIKey is BPPRGKOXDWTDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO/c15-12-5-13(16)7-14(6-12)18-9-11-3-1-2-10(4-11)8-17/h1-7H,9H2.
What are the key properties of 3-[(3,5-difluorophenoxy)methyl]benzonitrile?
3-[(3,5-difluorophenoxy)methyl]benzonitrile has a molecular weight of 245.23 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenoxy)methyl]benzonitrile is sourced from PubChem (CID 62784850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).