6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

C30H28F4O — CID 139871473

IUPAC6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H28F4O/c1-2-3-16-35-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(29(26)33)10-6-22-18-27(31)30(34)28(32)19-22/h7-9,11-15,17-19H,2-6,10,16H2,1H3
InChIKeyTTZQMTHLQLHCKO-UHFFFAOYSA-N
MW480.55 g/mol
LogP8.15
Rot. Bonds10

About 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (PubChem CID 139871473) has the molecular formula C30H28F4O and a molecular weight of 480.55 g/mol. Its IUPAC name is 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
PubChem CID139871473
Molecular FormulaC30H28F4O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H28F4O/c1-2-3-16-35-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(29(26)33)10-6-22-18-27(31)30(34)28(32)19-22/h7-9,11-15,17-19H,2-6,10,16H2,1H3
InChIKeyTTZQMTHLQLHCKO-UHFFFAOYSA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871404
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873631
5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
CID 139873385

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
The IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (CID 139871473) is 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.
What is the SMILES notation for 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
The canonical SMILES for 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is CCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
The InChIKey is TTZQMTHLQLHCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4O/c1-2-3-16-35-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(29(26)33)10-6-22-18-27(31)30(34)28(32)19-22/h7-9,11-15,17-19H,2-6,10,16H2,1H3.
What are the key properties of 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene has a molecular weight of 480.55 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is sourced from PubChem (CID 139871473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).