1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene

C22H31F3O — CID 18343968

IUPAC1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene
SMILESCCOC1CCC(C2CCC(C(F)(F)Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C22H31F3O/c1-2-26-21-12-8-18(9-13-21)17-6-10-19(11-7-17)22(24,25)15-16-4-3-5-20(23)14-16/h3-5,14,17-19,21H,2,6-13,15H2,1H3
InChIKeyMYBXVUQEFQPUJE-UHFFFAOYSA-N
MW368.48 g/mol
LogP6.41
Rot. Bonds6

About 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene

1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene (PubChem CID 18343968) has the molecular formula C22H31F3O and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene
PubChem CID18343968
Molecular FormulaC22H31F3O
Molecular Weight368.48 g/mol
Exact Mass368.23
IUPAC Name1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene
SMILESCCOC1CCC(C2CCC(C(F)(F)Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C22H31F3O/c1-2-26-21-12-8-18(9-13-21)17-6-10-19(11-7-17)22(24,25)15-16-4-3-5-20(23)14-16/h3-5,14,17-19,21H,2,6-13,15H2,1H3
InChIKeyMYBXVUQEFQPUJE-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.41
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
4-[4-(3,4,5-Trifluorophenyl)phenyl]oxane
CID 163420629

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene?
The IUPAC name of 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene (CID 18343968) is 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene is CCOC1CCC(C2CCC(C(F)(F)Cc3cccc(F)c3)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene?
The InChIKey is MYBXVUQEFQPUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O/c1-2-26-21-12-8-18(9-13-21)17-6-10-19(11-7-17)22(24,25)15-16-4-3-5-20(23)14-16/h3-5,14,17-19,21H,2,6-13,15H2,1H3.
What are the key properties of 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene?
1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene has a molecular weight of 368.48 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene is sourced from PubChem (CID 18343968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).