1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene

C25H29F3O — CID 22131651

IUPAC1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC=C(CC)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H29F3O/c1-3-18(2)4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)29-25(26,27)28/h10-17,19-20H,2-9H2,1H3
InChIKeyFXTXKCCVWMGJAP-UHFFFAOYSA-N
MW402.50 g/mol
LogP8.27
Rot. Bonds7

About 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene

1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 22131651) has the molecular formula C25H29F3O and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID22131651
Molecular FormulaC25H29F3O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC=C(CC)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H29F3O/c1-3-18(2)4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)29-25(26,27)28/h10-17,19-20H,2-9H2,1H3
InChIKeyFXTXKCCVWMGJAP-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702461
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809535
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
1-[2-(4-propylcyclohexyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 22908550
1-[4-(2,2-difluoropentyl)cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19746989
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538917
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538913
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
2-[2-(4-propylcyclohexyl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837145
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene (CID 22131651) is 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene is C=C(CC)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is FXTXKCCVWMGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O/c1-3-18(2)4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)29-25(26,27)28/h10-17,19-20H,2-9H2,1H3.
What are the key properties of 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 402.50 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 22131651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).