2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene

C28H31ClF2 — CID 139872664

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
SMILESCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C28H31ClF2/c1-2-19-3-5-20(6-4-19)7-8-21-10-15-25-24(17-21)14-13-23(28(25)31)12-9-22-11-16-26(29)27(30)18-22/h10-11,13-20H,2-9,12H2,1H3
InChIKeyADRDOHPEOFJABD-UHFFFAOYSA-N
MW441.01 g/mol
LogP8.71
Rot. Bonds7

About 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene

2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene (PubChem CID 139872664) has the molecular formula C28H31ClF2 and a molecular weight of 441.01 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
PubChem CID139872664
Molecular FormulaC28H31ClF2
Molecular Weight441.01 g/mol
Exact Mass440.21
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
SMILESCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C28H31ClF2/c1-2-19-3-5-20(6-4-19)7-8-21-10-15-25-24(17-21)14-13-23(28(25)31)12-9-22-11-16-26(29)27(30)18-22/h10-11,13-20H,2-9,12H2,1H3
InChIKeyADRDOHPEOFJABD-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.01
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139873933
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139871039
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139871845
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-6-pentylnaphthalene
CID 139861709
1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139873920
1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871006
6-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1-fluoro-2-propylnaphthalene
CID 139861143
1-fluoro-2-pentyl-6-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139861477
5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139873146
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-(4-ethyl-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139870746
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139870919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene (CID 139872664) is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene is CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
The InChIKey is ADRDOHPEOFJABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2/c1-2-19-3-5-20(6-4-19)7-8-21-10-15-25-24(17-21)14-13-23(28(25)31)12-9-22-11-16-26(29)27(30)18-22/h10-11,13-20H,2-9,12H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene has a molecular weight of 441.01 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139872664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).