2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile

C12H13F2NO — CID 116964667

IUPAC2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile
SMILESCOc1cc(F)c(C(C#N)C(C)C)cc1F
InChIInChI=1S/C12H13F2NO/c1-7(2)9(6-15)8-4-11(14)12(16-3)5-10(8)13/h4-5,7,9H,1-3H3
InChIKeyBTVRMHKLMJEUJW-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.24
Rot. Bonds3

About 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile

2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile (PubChem CID 116964667) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile
PubChem CID116964667
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile
SMILESCOc1cc(F)c(C(C#N)C(C)C)cc1F
InChIInChI=1S/C12H13F2NO/c1-7(2)9(6-15)8-4-11(14)12(16-3)5-10(8)13/h4-5,7,9H,1-3H3
InChIKeyBTVRMHKLMJEUJW-UHFFFAOYSA-N
XLogP3.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-difluoro-4-methoxyphenyl)propanenitrile
CID 83699160
1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943739
1-fluoro-5-methoxy-2,4-di(propan-2-yl)benzene
CID 59409851
3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116938095
(1R)-1-(4,5-difluoro-2-methoxyphenyl)ethanamine
CID 55277831
cyclopropyl-(2,5-difluoro-4-methoxyphenyl)methanamine
CID 130024487
2-(2,5-difluoro-4-methoxyphenyl)-N'-methylpropanehydrazide
CID 116847082
1-(2,5-difluoro-4-methoxyphenyl)-1-hydrazinyl-N,N-dimethylmethanamine
CID 116914948
1-(2,5-difluoro-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116831045
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
1,5-difluoro-2-methoxy-4-propan-2-yloxybenzene
CID 164894496

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile?
The IUPAC name of 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile (CID 116964667) is 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile is COc1cc(F)c(C(C#N)C(C)C)cc1F.
What is the InChIKey of 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile?
The InChIKey is BTVRMHKLMJEUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-7(2)9(6-15)8-4-11(14)12(16-3)5-10(8)13/h4-5,7,9H,1-3H3.
What are the key properties of 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile?
2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile has a molecular weight of 225.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile is sourced from PubChem (CID 116964667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).