3,4-difluorobenzonitrile

C7H3F2N — CID 587203

IUPAC3,4-difluorobenzonitrile
SMILESN#Cc1ccc(F)c(F)c1
InChIInChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKeyBTBFCBQZFMQBNT-UHFFFAOYSA-N
MW139.10 g/mol
LogP1.84
Rot. Bonds

About 3,4-difluorobenzonitrile

3,4-difluorobenzonitrile (PubChem CID 587203) has the molecular formula C7H3F2N and a molecular weight of 139.10 g/mol. Its IUPAC name is 3,4-difluorobenzonitrile.

Molecular Properties

Compound Name3,4-difluorobenzonitrile
PubChem CID587203
Molecular FormulaC7H3F2N
Molecular Weight139.10 g/mol
Exact Mass139.02
IUPAC Name3,4-difluorobenzonitrile
SMILESN#Cc1ccc(F)c(F)c1
InChIInChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKeyBTBFCBQZFMQBNT-UHFFFAOYSA-N
XLogP1.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.10
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
Isophthalonitrile
CID 12276
Benzenepropanenitrile
CID 12581
3-Tolunitrile
CID 12104
m-Trifluoromethylphenylacetonitrile
CID 75360
p-Tolunitrile
CID 7724
Cinnamonitrile
CID 1550846
Benzeneacetonitrile, 4-fluoro-
CID 68016
Malononitrile, benzylidene-
CID 17608
Benzenebutanenitrile
CID 74897
1,4-Dicyanobenzene
CID 12172

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorobenzonitrile?
The IUPAC name of 3,4-difluorobenzonitrile (CID 587203) is 3,4-difluorobenzonitrile.
What is the SMILES notation for 3,4-difluorobenzonitrile?
The canonical SMILES for 3,4-difluorobenzonitrile is N#Cc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluorobenzonitrile?
The InChIKey is BTBFCBQZFMQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H.
What are the key properties of 3,4-difluorobenzonitrile?
3,4-difluorobenzonitrile has a molecular weight of 139.10 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorobenzonitrile is sourced from PubChem (CID 587203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).