1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene

C25H34F6O — CID 20750870

IUPAC1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(c2ccc(C3CCC(OCC)CC3)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C25H34F6O/c1-3-5-16-6-8-17(9-7-16)20-14-15-21(18-10-12-19(13-11-18)32-4-2)23(25(29,30)31)22(20)24(26,27)28/h14-19H,3-13H2,1-2H3
InChIKeyKAKWGNCXIZCTTF-UHFFFAOYSA-N
MW464.53 g/mol
LogP8.86
Rot. Bonds6

About 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene

1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene (PubChem CID 20750870) has the molecular formula C25H34F6O and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
PubChem CID20750870
Molecular FormulaC25H34F6O
Molecular Weight464.53 g/mol
Exact Mass464.25
IUPAC Name1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
SMILESCCCC1CCC(c2ccc(C3CCC(OCC)CC3)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C25H34F6O/c1-3-5-16-6-8-17(9-7-16)20-14-15-21(18-10-12-19(13-11-18)32-4-2)23(25(29,30)31)22(20)24(26,27)28/h14-19H,3-13H2,1-2H3
InChIKeyKAKWGNCXIZCTTF-UHFFFAOYSA-N
XLogP8.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

MeP2OcHPa
CID 14847948
3P2OcHPa
CID 14847950
4P3OcHPa
CID 14847958
MeP4OcHPa
CID 14847962
2P5OcHPa
CID 14847970
5PMeOcHPa
CID 14847994
FPMeOcHPa
CID 23391107
FP5OcHPa
CID 23391108
FP3OcHPa
CID 23391109
FP4OcHPa
CID 23391127
FP2OcHPa
CID 23391131
2-Butoxy-6-(4-pentyl-phenyl)-decahydro-naphthalene
CID 56606419

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene (CID 20750870) is 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene is CCCC1CCC(c2ccc(C3CCC(OCC)CC3)c(C(F)(F)F)c2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
The InChIKey is KAKWGNCXIZCTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F6O/c1-3-5-16-6-8-17(9-7-16)20-14-15-21(18-10-12-19(13-11-18)32-4-2)23(25(29,30)31)22(20)24(26,27)28/h14-19H,3-13H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene?
1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene has a molecular weight of 464.53 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20750870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).