3-(difluoromethyl)-5-methoxybenzonitrile

C9H7F2NO — CID 68719258

IUPAC3-(difluoromethyl)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(F)F)c1
InChIInChI=1S/C9H7F2NO/c1-13-8-3-6(5-12)2-7(4-8)9(10)11/h2-4,9H,1H3
InChIKeyAOQYHBYKGUUTOU-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.50
Rot. Bonds2

About 3-(difluoromethyl)-5-methoxybenzonitrile

3-(difluoromethyl)-5-methoxybenzonitrile (PubChem CID 68719258) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-5-methoxybenzonitrile
PubChem CID68719258
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(difluoromethyl)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(F)F)c1
InChIInChI=1S/C9H7F2NO/c1-13-8-3-6(5-12)2-7(4-8)9(10)11/h2-4,9H,1H3
InChIKeyAOQYHBYKGUUTOU-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-5-pentan-2-ylbenzonitrile
CID 22134597
3-(difluoromethoxy)-5-propan-2-ylbenzonitrile
CID 171630856
3-(difluoromethyl)-5-hydroxybenzonitrile
CID 57443505
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetic acid
CID 103566207
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
CID 94842584
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
3-hydrazinyl-5-methoxybenzonitrile;hydrochloride
CID 175008309
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103312157

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-methoxybenzonitrile?
The IUPAC name of 3-(difluoromethyl)-5-methoxybenzonitrile (CID 68719258) is 3-(difluoromethyl)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(difluoromethyl)-5-methoxybenzonitrile?
The canonical SMILES for 3-(difluoromethyl)-5-methoxybenzonitrile is COc1cc(C#N)cc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-5-methoxybenzonitrile?
The InChIKey is AOQYHBYKGUUTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c1-13-8-3-6(5-12)2-7(4-8)9(10)11/h2-4,9H,1H3.
What are the key properties of 3-(difluoromethyl)-5-methoxybenzonitrile?
3-(difluoromethyl)-5-methoxybenzonitrile has a molecular weight of 183.16 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-methoxybenzonitrile is sourced from PubChem (CID 68719258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).