1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene

C34H34F6O — CID 139871852

IUPAC1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C34H34F6O/c1-2-3-4-5-6-19-41-28-16-15-25(31(35)22-28)11-7-23-9-17-29-27(20-23)14-13-26(33(29)37)12-8-24-10-18-30(32(36)21-24)34(38,39)40/h9-10,13-18,20-22H,2-8,11-12,19H2,1H3
InChIKeyLUSZVCYIJDHWGP-UHFFFAOYSA-N
MW572.63 g/mol
LogP10.20
Rot. Bonds13

About 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene

1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene (PubChem CID 139871852) has the molecular formula C34H34F6O and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
PubChem CID139871852
Molecular FormulaC34H34F6O
Molecular Weight572.63 g/mol
Exact Mass572.25
IUPAC Name1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C34H34F6O/c1-2-3-4-5-6-19-41-28-16-15-25(31(35)22-28)11-7-23-9-17-29-27(20-23)14-13-26(33(29)37)12-8-24-10-18-30(32(36)21-24)34(38,39)40/h9-10,13-18,20-22H,2-8,11-12,19H2,1H3
InChIKeyLUSZVCYIJDHWGP-UHFFFAOYSA-N
XLogP10.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 510.20
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

2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]pyridine
CID 139872384
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine
CID 139874758
6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871404
6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874793
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139871589
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexoxypyridine
CID 139873607

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene (CID 139871852) is 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene is CCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The InChIKey is LUSZVCYIJDHWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6O/c1-2-3-4-5-6-19-41-28-16-15-25(31(35)22-28)11-7-23-9-17-29-27(20-23)14-13-26(33(29)37)12-8-24-10-18-30(32(36)21-24)34(38,39)40/h9-10,13-18,20-22H,2-8,11-12,19H2,1H3.
What are the key properties of 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene?
1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene has a molecular weight of 572.63 g/mol, XLogP of 10.20, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139871852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).