6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene

C31H29F5O — CID 139875658

IUPAC6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H29F5O/c1-2-3-18-37-27-16-13-23(29(32)20-27)9-5-22-8-17-28-25(19-22)12-11-24(30(28)33)10-4-21-6-14-26(15-7-21)31(34,35)36/h6-8,11-17,19-20H,2-5,9-10,18H2,1H3
InChIKeyAOWPONYPVBXHQT-UHFFFAOYSA-N
MW512.56 g/mol
LogP8.89
Rot. Bonds10

About 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene

6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (PubChem CID 139875658) has the molecular formula C31H29F5O and a molecular weight of 512.56 g/mol. Its IUPAC name is 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
PubChem CID139875658
Molecular FormulaC31H29F5O
Molecular Weight512.56 g/mol
Exact Mass512.21
IUPAC Name6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H29F5O/c1-2-3-18-37-27-16-13-23(29(32)20-27)9-5-22-8-17-28-25(19-22)12-11-24(30(28)33)10-4-21-6-14-26(15-7-21)31(34,35)36/h6-8,11-17,19-20H,2-5,9-10,18H2,1H3
InChIKeyAOWPONYPVBXHQT-UHFFFAOYSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871678
1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871852
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139874209
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
1-fluoro-6-[2-(2-fluoro-4-propoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139874559
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
1-fluoro-6-[2-(4-propylphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872367
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The IUPAC name of 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (CID 139875658) is 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.
What is the SMILES notation for 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The canonical SMILES for 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is CCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The InChIKey is AOWPONYPVBXHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5O/c1-2-3-18-37-27-16-13-23(29(32)20-27)9-5-22-8-17-28-25(19-22)12-11-24(30(28)33)10-4-21-6-14-26(15-7-21)31(34,35)36/h6-8,11-17,19-20H,2-5,9-10,18H2,1H3.
What are the key properties of 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene has a molecular weight of 512.56 g/mol, XLogP of 8.89, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139875658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).