3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile

C11H11F2NO — CID 118826042

IUPAC3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
SMILESCOc1ccc(CCC#N)c(C(F)F)c1
InChIInChI=1S/C11H11F2NO/c1-15-9-5-4-8(3-2-6-14)10(7-9)11(12)13/h4-5,7,11H,2-3H2,1H3
InChIKeyBYHJAMIZEAASSP-UHFFFAOYSA-N
MW211.21 g/mol
LogP3.09
Rot. Bonds4

About 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile

3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile (PubChem CID 118826042) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
PubChem CID118826042
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
SMILESCOc1ccc(CCC#N)c(C(F)F)c1
InChIInChI=1S/C11H11F2NO/c1-15-9-5-4-8(3-2-6-14)10(7-9)11(12)13/h4-5,7,11H,2-3H2,1H3
InChIKeyBYHJAMIZEAASSP-UHFFFAOYSA-N
XLogP3.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
3-(6-methoxy-1H-indol-3-yl)propanenitrile
CID 82491461
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436
N-acetyl-2-(2-cyanoethyl)-5-methoxybenzamide
CID 134849391
2-(difluoromethyl)-4-methoxyaniline
CID 45091134
3-[2-(difluoromethyl)-5-methoxyphenyl]propanal
CID 117305190
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
CID 131609432
1-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]cyclopropan-1-ol
CID 117328612
1-[2-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 84680204
1-[2-(difluoromethyl)-5-methoxyphenyl]propan-2-amine
CID 117306605
3-(7-methoxyisoquinolin-1-yl)propanenitrile
CID 116995323

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile?
The IUPAC name of 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile (CID 118826042) is 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile?
The canonical SMILES for 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile is COc1ccc(CCC#N)c(C(F)F)c1.
What is the InChIKey of 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile?
The InChIKey is BYHJAMIZEAASSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-15-9-5-4-8(3-2-6-14)10(7-9)11(12)13/h4-5,7,11H,2-3H2,1H3.
What are the key properties of 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile?
3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile has a molecular weight of 211.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile is sourced from PubChem (CID 118826042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).