4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile

C14H14F3NO — CID 138966673

IUPAC4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(CCCO)C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO/c15-14(16,17)13(2-1-9-19)8-7-11-3-5-12(10-18)6-4-11/h3-8,13,19H,1-2,9H2/b8-7+
InChIKeyFWDOIYNITKNALJ-BQYQJAHWSA-N
MW269.27 g/mol
LogP3.52
Rot. Bonds5

About 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile

4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile (PubChem CID 138966673) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile
PubChem CID138966673
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(CCCO)C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO/c15-14(16,17)13(2-1-9-19)8-7-11-3-5-12(10-18)6-4-11/h3-8,13,19H,1-2,9H2/b8-7+
InChIKeyFWDOIYNITKNALJ-BQYQJAHWSA-N
XLogP3.52
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile (CID 138966673) is 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(CCCO)C(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile?
The InChIKey is FWDOIYNITKNALJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14F3NO/c15-14(16,17)13(2-1-9-19)8-7-11-3-5-12(10-18)6-4-11/h3-8,13,19H,1-2,9H2/b8-7+.
What are the key properties of 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile?
4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile has a molecular weight of 269.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-6-hydroxy-3-(trifluoromethyl)hex-1-enyl]benzonitrile is sourced from PubChem (CID 138966673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).