1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene

C25H38ClF — CID 15745190

IUPAC1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H38ClF/c1-2-3-4-5-19-8-13-22(14-9-19)23-15-10-20(11-16-23)6-7-21-12-17-24(26)25(27)18-21/h12,17-20,22-23H,2-11,13-16H2,1H3
InChIKeyMPFYBGZSGHFDBP-UHFFFAOYSA-N
MW393.03 g/mol
LogP8.60
Rot. Bonds8

About 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene

1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 15745190) has the molecular formula C25H38ClF and a molecular weight of 393.03 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID15745190
Molecular FormulaC25H38ClF
Molecular Weight393.03 g/mol
Exact Mass392.26
IUPAC Name1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H38ClF/c1-2-3-4-5-19-8-13-22(14-9-19)23-15-10-20(11-16-23)6-7-21-12-17-24(26)25(27)18-21/h12,17-20,22-23H,2-11,13-16H2,1H3
InChIKeyMPFYBGZSGHFDBP-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.03
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Chlorobiphenyl
CID 16323
1,1-Bis(4-chlorophenyl)ethane
CID 19076
4-Chlorocumene
CID 17493
Tris(4-chlorophenyl)methane
CID 92256
C14H10ClF
CID 13231519
4-Chloro-4''-methyl-1,1':4',1''-terphenyl
CID 23391118
1-chloro-4-[(E)-2-(2-fluorophenyl)ethenyl]benzene
CID 15113696
1,1-Bis(p-chlorophenyl)-2,2,2-trifluoroethane
CID 67761
3~3~,3~4~-Difluoro-1~4~-pentyl-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 581521
1,2-Difluoro-4-(trans-4-(2-(trans-4-pentylcyclohexyl)ethyl)cyclohexyl)benzene
CID 587774
Benzene, 1,1'-(2,2-dimethylpropylidene)bis(4-chloro-
CID 167830
1,1'-(2-Methylpropane-1,1-diyl)bis(4-chlorobenzene)
CID 173881

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene (CID 15745190) is 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene is CCCCCC1CCC(C2CCC(CCc3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is MPFYBGZSGHFDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClF/c1-2-3-4-5-19-8-13-22(14-9-19)23-15-10-20(11-16-23)6-7-21-12-17-24(26)25(27)18-21/h12,17-20,22-23H,2-11,13-16H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene?
1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 393.03 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 15745190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).