5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile

C13H14F3NO — CID 19955494

IUPAC5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile
SMILESCC(O)(CCCC#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO/c1-12(18,7-2-3-8-17)10-5-4-6-11(9-10)13(14,15)16/h4-6,9,18H,2-3,7H2,1H3
InChIKeyXVWFUIITDRRLLC-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.61
Rot. Bonds4

About 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile

5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile (PubChem CID 19955494) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile.

Molecular Properties

Compound Name5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile
PubChem CID19955494
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile
SMILESCC(O)(CCCC#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO/c1-12(18,7-2-3-8-17)10-5-4-6-11(9-10)13(14,15)16/h4-6,9,18H,2-3,7H2,1H3
InChIKeyXVWFUIITDRRLLC-UHFFFAOYSA-N
XLogP3.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile?
The IUPAC name of 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile (CID 19955494) is 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile.
What is the SMILES notation for 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile?
The canonical SMILES for 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile is CC(O)(CCCC#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile?
The InChIKey is XVWFUIITDRRLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-12(18,7-2-3-8-17)10-5-4-6-11(9-10)13(14,15)16/h4-6,9,18H,2-3,7H2,1H3.
What are the key properties of 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile?
5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile has a molecular weight of 257.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[3-(trifluoromethyl)phenyl]hexanenitrile is sourced from PubChem (CID 19955494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).