1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene

C23H31F3O — CID 19097894

IUPAC1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene
SMILESCOC/C=C/C1CCC(C2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H31F3O/c1-27-16-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-14-22(15-13-21)23(24,25)26/h2-3,12-15,17-20H,4-11,16H2,1H3/b3-2+
InChIKeyYWNBREOHXUEKGB-NSCUHMNNSA-N
MW380.49 g/mol
LogP6.99
Rot. Bonds5

About 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene

1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene (PubChem CID 19097894) has the molecular formula C23H31F3O and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene
PubChem CID19097894
Molecular FormulaC23H31F3O
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene
SMILESCOC/C=C/C1CCC(C2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H31F3O/c1-27-16-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-14-22(15-13-21)23(24,25)26/h2-3,12-15,17-20H,4-11,16H2,1H3/b3-2+
InChIKeyYWNBREOHXUEKGB-NSCUHMNNSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene (CID 19097894) is 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene is COC/C=C/C1CCC(C2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene?
The InChIKey is YWNBREOHXUEKGB-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H31F3O/c1-27-16-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-14-22(15-13-21)23(24,25)26/h2-3,12-15,17-20H,4-11,16H2,1H3/b3-2+.
What are the key properties of 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene?
1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene has a molecular weight of 380.49 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 19097894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).