1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene

C31H31F3 — CID 139874274

IUPAC1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
SMILESCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H31F3/c1-2-3-4-5-23-7-12-25(30(33)21-23)13-8-24-11-19-29-27(20-24)16-15-26(31(29)34)14-6-22-9-17-28(32)18-10-22/h7,9-12,15-21H,2-6,8,13-14H2,1H3
InChIKeyKJYKRESJBGGJSV-UHFFFAOYSA-N
MW460.58 g/mol
LogP8.56
Rot. Bonds10

About 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene

1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene (PubChem CID 139874274) has the molecular formula C31H31F3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
PubChem CID139874274
Molecular FormulaC31H31F3
Molecular Weight460.58 g/mol
Exact Mass460.24
IUPAC Name1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
SMILESCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H31F3/c1-2-3-4-5-23-7-12-25(30(33)21-23)13-8-24-11-19-29-27(20-24)16-15-26(31(29)34)14-6-22-9-17-28(32)18-10-22/h7,9-12,15-21H,2-6,8,13-14H2,1H3
InChIKeyKJYKRESJBGGJSV-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139873862
4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874122
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871678
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871731
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017
2-[2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]ethyl]-5-heptylpyridine
CID 139873357
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139872240
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874454
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene (CID 139874274) is 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene is CCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene?
The InChIKey is KJYKRESJBGGJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3/c1-2-3-4-5-23-7-12-25(30(33)21-23)13-8-24-11-19-29-27(20-24)16-15-26(31(29)34)14-6-22-9-17-28(32)18-10-22/h7,9-12,15-21H,2-6,8,13-14H2,1H3.
What are the key properties of 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene?
1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene has a molecular weight of 460.58 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene is sourced from PubChem (CID 139874274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).