2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile

C13H16FNO — CID 104795340

IUPAC2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)Cc1cccc(OC)c1F
InChIInChI=1S/C13H16FNO/c1-4-13(2,9-15)8-10-6-5-7-11(16-3)12(10)14/h5-7H,4,8H2,1-3H3
InChIKeyUHUTYJKIRKCRBS-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.32
Rot. Bonds4

About 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile

2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile (PubChem CID 104795340) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile
PubChem CID104795340
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)Cc1cccc(OC)c1F
InChIInChI=1S/C13H16FNO/c1-4-13(2,9-15)8-10-6-5-7-11(16-3)12(10)14/h5-7H,4,8H2,1-3H3
InChIKeyUHUTYJKIRKCRBS-UHFFFAOYSA-N
XLogP3.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65376186
3-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-ol
CID 104793017
1-(2-fluoro-3-methoxyphenyl)-2-(methoxymethyl)butan-2-amine
CID 113453716
2-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]butan-1-amine
CID 113453864
2-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]butan-1-ol
CID 113453954
3-(2-fluoro-3-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 104794636
1-(2-fluoro-3-methoxyphenyl)-2,3-dimethylpentan-2-amine
CID 104793318
N-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641411
2-(difluoromethoxy)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 158318334
1-(2-fluoro-3-methoxyphenyl)-2-(4-methylphenyl)propan-2-ol
CID 104793000
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
1-(2-fluoro-3-methoxyphenyl)-2-(2-fluorophenyl)propan-2-amine
CID 104793302

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile (CID 104795340) is 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile is CCC(C)(C#N)Cc1cccc(OC)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile?
The InChIKey is UHUTYJKIRKCRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-13(2,9-15)8-10-6-5-7-11(16-3)12(10)14/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile?
2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile has a molecular weight of 221.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutanenitrile is sourced from PubChem (CID 104795340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).