3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile

C11H10F3NO — CID 139942467

IUPAC3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cccc(C(C)(C#N)C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-10(7-15,11(12,13)14)8-4-3-5-9(6-8)16-2/h3-6H,1-2H3
InChIKeyPOKWGRYTRMYFNP-UHFFFAOYSA-N
MW229.20 g/mol
LogP3.04
Rot. Bonds2

About 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile

3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 139942467) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
PubChem CID139942467
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cccc(C(C)(C#N)C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-10(7-15,11(12,13)14)8-4-3-5-9(6-8)16-2/h3-6H,1-2H3
InChIKeyPOKWGRYTRMYFNP-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methoxybenzene
CID 91442545
3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
CID 79130927
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
CID 117049286
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
CID 130657362
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile (CID 139942467) is 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile is COc1cccc(C(C)(C#N)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is POKWGRYTRMYFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-10(7-15,11(12,13)14)8-4-3-5-9(6-8)16-2/h3-6H,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile?
3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 229.20 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 139942467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).