6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene

C28H24ClF3 — CID 139873026

IUPAC6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C28H24ClF3/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(29)13-7-18/h6-7,9-17H,2-5,8H2,1H3
InChIKeyZLEZMIRTZGSADN-UHFFFAOYSA-N
MW452.95 g/mol
LogP8.71
Rot. Bonds7

About 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene

6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139873026) has the molecular formula C28H24ClF3 and a molecular weight of 452.95 g/mol. Its IUPAC name is 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
PubChem CID139873026
Molecular FormulaC28H24ClF3
Molecular Weight452.95 g/mol
Exact Mass452.15
IUPAC Name6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C28H24ClF3/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(29)13-7-18/h6-7,9-17H,2-5,8H2,1H3
InChIKeyZLEZMIRTZGSADN-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-(4-butyl-2,6-difluorophenyl)-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871294
6-(4-butylphenyl)-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871424
6-(2,6-difluoro-4-propylphenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139871753
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-(4-ethyl-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139870746
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139873862
6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139875545
6-(2,6-difluoro-4-propylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139872854
6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139875377
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139874921

Frequently Asked Questions

What is the IUPAC name of 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene (CID 139873026) is 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene is CCCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is ZLEZMIRTZGSADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(29)13-7-18/h6-7,9-17H,2-5,8H2,1H3.
What are the key properties of 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene?
6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 452.95 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 6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139873026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).