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

C22H30ClF3 — CID 18344085

IUPAC1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene
SMILESCCC1CCC(C(F)(F)CC2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30ClF3/c1-2-15-5-10-19(11-6-15)22(25,26)14-16-3-7-17(8-4-16)18-9-12-20(23)21(24)13-18/h9,12-13,15-17,19H,2-8,10-11,14H2,1H3
InChIKeyNDCBINGIAVGLRQ-UHFFFAOYSA-N
MW386.93 g/mol
LogP7.99
Rot. Bonds5

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

1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene (PubChem CID 18344085) has the molecular formula C22H30ClF3 and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene
PubChem CID18344085
Molecular FormulaC22H30ClF3
Molecular Weight386.93 g/mol
Exact Mass386.20
IUPAC Name1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene
SMILESCCC1CCC(C(F)(F)CC2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H30ClF3/c1-2-15-5-10-19(11-6-15)22(25,26)14-16-3-7-17(8-4-16)18-9-12-20(23)21(24)13-18/h9,12-13,15-17,19H,2-8,10-11,14H2,1H3
InChIKeyNDCBINGIAVGLRQ-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,1-Bis(4-chlorophenyl)ethane
CID 19076
4-Chlorocumene
CID 17493
Tris(4-chlorophenyl)methane
CID 92256
4-Chloro-4''-methyl-1,1':4',1''-terphenyl
CID 23391118
1,1-Bis(p-chlorophenyl)-2,2,2-trifluoroethane
CID 67761
1~4~-Ethyl-3~3~,3~4~-difluoro-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 550421
3~3~,3~4~-Difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 581325
Benzene, 1,1'-(2,2-dimethylpropylidene)bis(4-chloro-
CID 167830
1,1'-(2-Methylpropane-1,1-diyl)bis(4-chlorobenzene)
CID 173881
4''-Chloro-2',2''-difluoro-4-pentyl-1,1':4',1''-terphenyl
CID 19975056
1-Chloro-4-[(4-methylcyclohexen-1-yl)methyl]benzene
CID 44336738
1-Chloro-4-(4-pentylcyclohexyl)benzene
CID 11832311

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene (CID 18344085) is 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene is CCC1CCC(C(F)(F)CC2CCC(c3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene?
The InChIKey is NDCBINGIAVGLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF3/c1-2-15-5-10-19(11-6-15)22(25,26)14-16-3-7-17(8-4-16)18-9-12-20(23)21(24)13-18/h9,12-13,15-17,19H,2-8,10-11,14H2,1H3.
What are the key properties of 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene?
1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene has a molecular weight of 386.93 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[2-(4-ethylcyclohexyl)-2,2-difluoroethyl]cyclohexyl]-2-fluorobenzene is sourced from PubChem (CID 18344085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).