1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene

C21H29F3O — CID 604782

IUPAC1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H29F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)25-21(22,23)24/h11-18H,2-10H2,1H3
InChIKeyPBIFTROFCZATFC-UHFFFAOYSA-N
MW354.46 g/mol
LogP7.08
Rot. Bonds4

About 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene

1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene (PubChem CID 604782) has the molecular formula C21H29F3O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
PubChem CID604782
Molecular FormulaC21H29F3O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H29F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)25-21(22,23)24/h11-18H,2-10H2,1H3
InChIKeyPBIFTROFCZATFC-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene (CID 604782) is 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene is CCC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
The InChIKey is PBIFTROFCZATFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)25-21(22,23)24/h11-18H,2-10H2,1H3.
What are the key properties of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene has a molecular weight of 354.46 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 604782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).