(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile

C23H28F3NO — CID 19613483

IUPAC(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
SMILESN#C/C=C/C1CCC(COC2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H28F3NO/c24-23(25,26)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-16-18-5-3-17(4-6-18)2-1-15-27/h1-2,7-8,11-12,17-18,20,22H,3-6,9-10,13-14,16H2/b2-1+
InChIKeyQRRICLSPNXGWFV-OWOJBTEDSA-N
MW391.48 g/mol
LogP6.63
Rot. Bonds5

About (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile

(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613483) has the molecular formula C23H28F3NO and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613483
Molecular FormulaC23H28F3NO
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
SMILESN#C/C=C/C1CCC(COC2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H28F3NO/c24-23(25,26)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-16-18-5-3-17(4-6-18)2-1-15-27/h1-2,7-8,11-12,17-18,20,22H,3-6,9-10,13-14,16H2/b2-1+
InChIKeyQRRICLSPNXGWFV-OWOJBTEDSA-N
XLogP6.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile (CID 19613483) is (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile is N#C/C=C/C1CCC(COC2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is QRRICLSPNXGWFV-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H28F3NO/c24-23(25,26)21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-16-18-5-3-17(4-6-18)2-1-15-27/h1-2,7-8,11-12,17-18,20,22H,3-6,9-10,13-14,16H2/b2-1+.
What are the key properties of (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 391.48 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).