3-(difluoromethoxy)benzonitrile

C8H5F2NO — CID 2736988

IUPAC3-(difluoromethoxy)benzonitrile
SMILESN#Cc1cccc(OC(F)F)c1
InChIInChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H
InChIKeyJCBOPIBHZFBHQW-UHFFFAOYSA-N
MW169.13 g/mol
LogP2.16
Rot. Bonds2

About 3-(difluoromethoxy)benzonitrile

3-(difluoromethoxy)benzonitrile (PubChem CID 2736988) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is 3-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-(difluoromethoxy)benzonitrile
PubChem CID2736988
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name3-(difluoromethoxy)benzonitrile
SMILESN#Cc1cccc(OC(F)F)c1
InChIInChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H
InChIKeyJCBOPIBHZFBHQW-UHFFFAOYSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-cyanophenyl) 2-(difluoromethoxy)benzoate
CID 18080102
3-(1-hydroxypropan-2-yloxy)benzonitrile
CID 126975960
3-(1-aminopropan-2-yloxy)benzonitrile
CID 82224541
(3-cyanophenyl) cyanate
CID 134259418
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
5-(difluoromethoxy)pyridine-3-carbonitrile
CID 46311553
2-[3-(difluoromethoxy)phenoxy]benzonitrile
CID 23001279
2-(3-cyanophenoxy)-N-[[2-(difluoromethoxy)phenyl]methyl]propanamide
CID 86843627
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
CID 171643489
CID 171643489
6-(difluoromethoxy)naphthalene-1-carbonitrile
CID 118813552

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)benzonitrile?
The IUPAC name of 3-(difluoromethoxy)benzonitrile (CID 2736988) is 3-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 3-(difluoromethoxy)benzonitrile?
The canonical SMILES for 3-(difluoromethoxy)benzonitrile is N#Cc1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)benzonitrile?
The InChIKey is JCBOPIBHZFBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H.
What are the key properties of 3-(difluoromethoxy)benzonitrile?
3-(difluoromethoxy)benzonitrile has a molecular weight of 169.13 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 2736988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).