3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile

C11H9F4N — CID 162534917

IUPAC3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile
SMILESN#Cc1cccc(F)c1CCCC(F)(F)F
InChIInChI=1S/C11H9F4N/c12-10-5-1-3-8(7-16)9(10)4-2-6-11(13,14)15/h1,3,5H,2,4,6H2
InChIKeyCGNDMMBJGIWNEX-UHFFFAOYSA-N
MW231.19 g/mol
LogP3.58
Rot. Bonds3

About 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile

3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile (PubChem CID 162534917) has the molecular formula C11H9F4N and a molecular weight of 231.19 g/mol. Its IUPAC name is 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile
PubChem CID162534917
Molecular FormulaC11H9F4N
Molecular Weight231.19 g/mol
Exact Mass231.07
IUPAC Name3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile
SMILESN#Cc1cccc(F)c1CCCC(F)(F)F
InChIInChI=1S/C11H9F4N/c12-10-5-1-3-8(7-16)9(10)4-2-6-11(13,14)15/h1,3,5H,2,4,6H2
InChIKeyCGNDMMBJGIWNEX-UHFFFAOYSA-N
XLogP3.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-fluoro-2-phenylbenzonitrile
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2-[4-(dimethylamino)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
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1-(2,6-difluorophenyl)-6,6,6-trifluoro-N-methylhexan-2-amine
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2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
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N-[1-(2,6-difluorophenyl)propan-2-yl]-6,6,6-trifluorohexan-2-amine
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1-(3,3,3-trifluoropropyl)indole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile?
The IUPAC name of 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile (CID 162534917) is 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile.
What is the SMILES notation for 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile?
The canonical SMILES for 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile is N#Cc1cccc(F)c1CCCC(F)(F)F.
What is the InChIKey of 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile?
The InChIKey is CGNDMMBJGIWNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N/c12-10-5-1-3-8(7-16)9(10)4-2-6-11(13,14)15/h1,3,5H,2,4,6H2.
What are the key properties of 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile?
3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile has a molecular weight of 231.19 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4,4,4-trifluorobutyl)benzonitrile is sourced from PubChem (CID 162534917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).