4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile

C18H22F3NO — CID 139813403

IUPAC4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(CCCCOC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F3NO/c19-18(20,21)23-12-2-1-3-14-4-8-16(9-5-14)17-10-6-15(13-22)7-11-17/h6-7,10-11,14,16H,1-5,8-9,12H2
InChIKeyPFGHFRPABCEHAN-UHFFFAOYSA-N
MW325.37 g/mol
LogP5.54
Rot. Bonds6

About 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile

4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile (PubChem CID 139813403) has the molecular formula C18H22F3NO and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile
PubChem CID139813403
Molecular FormulaC18H22F3NO
Molecular Weight325.37 g/mol
Exact Mass325.17
IUPAC Name4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(CCCCOC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F3NO/c19-18(20,21)23-12-2-1-3-14-4-8-16(9-5-14)17-10-6-15(13-22)7-11-17/h6-7,10-11,14,16H,1-5,8-9,12H2
InChIKeyPFGHFRPABCEHAN-UHFFFAOYSA-N
XLogP5.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 55.54
H-Bond Donors ≤ 50
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 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile (CID 139813403) is 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(CCCCOC(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile?
The InChIKey is PFGHFRPABCEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO/c19-18(20,21)23-12-2-1-3-14-4-8-16(9-5-14)17-10-6-15(13-22)7-11-17/h6-7,10-11,14,16H,1-5,8-9,12H2.
What are the key properties of 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile?
4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethoxy)butyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 139813403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).