1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene

C25H35F3O — CID 19097968

IUPAC1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene
SMILESCOC/C=C/C1CCC(C2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H35F3O/c1-29-18-2-3-19-6-12-22(13-7-19)23-14-8-20(9-15-23)4-5-21-10-16-24(17-11-21)25(26,27)28/h2-3,10-11,16-17,19-20,22-23H,4-9,12-15,18H2,1H3/b3-2+
InChIKeyVUGOQVBZVIKWEA-NSCUHMNNSA-N
MW408.55 g/mol
LogP7.45
Rot. Bonds7

About 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene

1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene (PubChem CID 19097968) has the molecular formula C25H35F3O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene
PubChem CID19097968
Molecular FormulaC25H35F3O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene
SMILESCOC/C=C/C1CCC(C2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H35F3O/c1-29-18-2-3-19-6-12-22(13-7-19)23-14-8-20(9-15-23)4-5-21-10-16-24(17-11-21)25(26,27)28/h2-3,10-11,16-17,19-20,22-23H,4-9,12-15,18H2,1H3/b3-2+
InChIKeyVUGOQVBZVIKWEA-NSCUHMNNSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 57.45
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-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene (CID 19097968) is 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene is COC/C=C/C1CCC(C2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene?
The InChIKey is VUGOQVBZVIKWEA-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H35F3O/c1-29-18-2-3-19-6-12-22(13-7-19)23-14-8-20(9-15-23)4-5-21-10-16-24(17-11-21)25(26,27)28/h2-3,10-11,16-17,19-20,22-23H,4-9,12-15,18H2,1H3/b3-2+.
What are the key properties of 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene?
1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene has a molecular weight of 408.55 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 19097968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).