5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile

C19H18F3NO — CID 19955512

IUPAC5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile
SMILESCC(O)(CCCC#N)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO/c1-18(24,11-2-3-12-23)17-6-4-5-15(13-17)14-7-9-16(10-8-14)19(20,21)22/h4-10,13,24H,2-3,11H2,1H3
InChIKeyDPEBMDMOLZTQJN-UHFFFAOYSA-N
MW333.35 g/mol
LogP5.27
Rot. Bonds5

About 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile

5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile (PubChem CID 19955512) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile.

Molecular Properties

Compound Name5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile
PubChem CID19955512
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile
SMILESCC(O)(CCCC#N)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO/c1-18(24,11-2-3-12-23)17-6-4-5-15(13-17)14-7-9-16(10-8-14)19(20,21)22/h4-10,13,24H,2-3,11H2,1H3
InChIKeyDPEBMDMOLZTQJN-UHFFFAOYSA-N
XLogP5.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.35
LogP ≤ 55.27
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-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile?
The IUPAC name of 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile (CID 19955512) is 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile.
What is the SMILES notation for 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile?
The canonical SMILES for 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile is CC(O)(CCCC#N)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile?
The InChIKey is DPEBMDMOLZTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO/c1-18(24,11-2-3-12-23)17-6-4-5-15(13-17)14-7-9-16(10-8-14)19(20,21)22/h4-10,13,24H,2-3,11H2,1H3.
What are the key properties of 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile?
5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile has a molecular weight of 333.35 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]hexanenitrile is sourced from PubChem (CID 19955512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).