4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene

C21H28F4O — CID 14985099

IUPAC4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H28F4O/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-20(19(22)13-18)26-21(23,24)25/h11-17H,2-10H2,1H3
InChIKeyFTPVGOBGOGGSPI-UHFFFAOYSA-N
MW372.45 g/mol
LogP7.21
Rot. Bonds4

About 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene

4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene (PubChem CID 14985099) has the molecular formula C21H28F4O and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
PubChem CID14985099
Molecular FormulaC21H28F4O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H28F4O/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-20(19(22)13-18)26-21(23,24)25/h11-17H,2-10H2,1H3
InChIKeyFTPVGOBGOGGSPI-UHFFFAOYSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene (CID 14985099) is 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene is CCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The InChIKey is FTPVGOBGOGGSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4O/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-20(19(22)13-18)26-21(23,24)25/h11-17H,2-10H2,1H3.
What are the key properties of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene has a molecular weight of 372.45 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 14985099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).