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

C22H30ClF3O — CID 18344081

IUPAC1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene
SMILESCCOC1CCC(C2CCC(C(F)(F)Cc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30ClF3O/c1-2-27-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(25,26)14-15-3-12-20(23)21(24)13-15/h3,12-13,16-19H,2,4-11,14H2,1H3
InChIKeyDOLKJYNNXZIVDI-UHFFFAOYSA-N
MW402.93 g/mol
LogP7.06
Rot. Bonds6

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

1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene (PubChem CID 18344081) has the molecular formula C22H30ClF3O and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene
PubChem CID18344081
Molecular FormulaC22H30ClF3O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene
SMILESCCOC1CCC(C2CCC(C(F)(F)Cc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30ClF3O/c1-2-27-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(25,26)14-15-3-12-20(23)21(24)13-15/h3,12-13,16-19H,2,4-11,14H2,1H3
InChIKeyDOLKJYNNXZIVDI-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,4-Difluorophenyl)-4'-(trifluoromethoxy)-1,1'-bi[cyclohexane]
CID 11122013
1-Chloro-4-[2,3,3-trifluoro-1-(2-methoxyethyl)-2-propenyl]benzene
CID 12056647
1-Chloro-4-[(2E)-2,3-difluoro-1-(2-methoxyethyl)-2-propenyl]benzene
CID 12056648
1-Methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]benzene
CID 15002107
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
2,3-Difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
CID 15540218
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)benzene
CID 18332041
1-Chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene
CID 18332055
1-[2-[4-(4-Ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene
CID 18343968
1-Chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344075
1-Chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344076
1-Chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-2-fluorobenzene
CID 18344086

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene (CID 18344081) is 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene is CCOC1CCC(C2CCC(C(F)(F)Cc3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene?
The InChIKey is DOLKJYNNXZIVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF3O/c1-2-27-19-10-6-17(7-11-19)16-4-8-18(9-5-16)22(25,26)14-15-3-12-20(23)21(24)13-15/h3,12-13,16-19H,2,4-11,14H2,1H3.
What are the key properties of 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene?
1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene has a molecular weight of 402.93 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene is sourced from PubChem (CID 18344081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).