3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile

C12H12F3NO — CID 156764620

IUPAC3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile
SMILESCOC(C)(CC(F)(F)F)c1cccc(C#N)c1
InChIInChI=1S/C12H12F3NO/c1-11(17-2,8-12(13,14)15)10-5-3-4-9(6-10)7-16/h3-6H,8H2,1-2H3
InChIKeyRQWGJAZXSNBNFY-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.37
Rot. Bonds3

About 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile

3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile (PubChem CID 156764620) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile
PubChem CID156764620
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile
SMILESCOC(C)(CC(F)(F)F)c1cccc(C#N)c1
InChIInChI=1S/C12H12F3NO/c1-11(17-2,8-12(13,14)15)10-5-3-4-9(6-10)7-16/h3-6H,8H2,1-2H3
InChIKeyRQWGJAZXSNBNFY-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-cyanophenyl)-2-methylpropanoic acid
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2-(3-cyanophenyl)-2-methylbutanoyl chloride
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3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile?
The IUPAC name of 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile (CID 156764620) is 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile.
What is the SMILES notation for 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile?
The canonical SMILES for 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile is COC(C)(CC(F)(F)F)c1cccc(C#N)c1.
What is the InChIKey of 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile?
The InChIKey is RQWGJAZXSNBNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-11(17-2,8-12(13,14)15)10-5-3-4-9(6-10)7-16/h3-6H,8H2,1-2H3.
What are the key properties of 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile?
3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzonitrile is sourced from PubChem (CID 156764620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).