2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene

C23H25ClF4 — CID 139708610

IUPAC2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene
SMILESCCC1CCC(C(C)Cc2cc(F)c(-c3cc(F)c(Cl)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H25ClF4/c1-3-14-4-6-16(7-5-14)13(2)8-15-9-18(25)22(19(26)10-15)17-11-20(27)23(24)21(28)12-17/h9-14,16H,3-8H2,1-2H3
InChIKeyOBOFNRRNJAFOSP-UHFFFAOYSA-N
MW412.90 g/mol
LogP7.96
Rot. Bonds5

About 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene

2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene (PubChem CID 139708610) has the molecular formula C23H25ClF4 and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene
PubChem CID139708610
Molecular FormulaC23H25ClF4
Molecular Weight412.90 g/mol
Exact Mass412.16
IUPAC Name2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene
SMILESCCC1CCC(C(C)Cc2cc(F)c(-c3cc(F)c(Cl)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H25ClF4/c1-3-14-4-6-16(7-5-14)13(2)8-15-9-18(25)22(19(26)10-15)17-11-20(27)23(24)21(28)12-17/h9-14,16H,3-8H2,1-2H3
InChIKeyOBOFNRRNJAFOSP-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluorophenyl)-5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluorobenzene
CID 139708699
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 67697847
1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 139708986
4-[4-[2-(4-butylcyclohexyl)propyl]phenyl]-1,2-difluorobenzene
CID 139708761
5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 139708902
4-[2-(4-butylcyclohexyl)propyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 139708964
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzene
CID 139708846
1,3-difluoro-5-[2-(4-propylcyclohexyl)propyl]-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 139708903
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
CID 139708812
1,3-difluoro-5-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139691903
1-(4-ethylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139708745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene (CID 139708610) is 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene is CCC1CCC(C(C)Cc2cc(F)c(-c3cc(F)c(Cl)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene?
The InChIKey is OBOFNRRNJAFOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4/c1-3-14-4-6-16(7-5-14)13(2)8-15-9-18(25)22(19(26)10-15)17-11-20(27)23(24)21(28)12-17/h9-14,16H,3-8H2,1-2H3.
What are the key properties of 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene?
2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene has a molecular weight of 412.90 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 139708610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).