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

C34H35F5 — CID 139871678

IUPAC1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C34H35F5/c1-2-3-4-5-6-7-25-9-14-27(32(35)23-25)15-10-26-13-21-31-29(22-26)18-17-28(33(31)36)16-8-24-11-19-30(20-12-24)34(37,38)39/h9,11-14,17-23H,2-8,10,15-16H2,1H3
InChIKeyDSMPJGGFUPRGQS-UHFFFAOYSA-N
MW538.64 g/mol
LogP10.22
Rot. Bonds12

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

1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (PubChem CID 139871678) has the molecular formula C34H35F5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
PubChem CID139871678
Molecular FormulaC34H35F5
Molecular Weight538.64 g/mol
Exact Mass538.27
IUPAC Name1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C34H35F5/c1-2-3-4-5-6-7-25-9-14-27(32(35)23-25)15-10-26-13-21-31-29(22-26)18-17-28(33(31)36)16-8-24-11-19-30(20-12-24)34(37,38)39/h9,11-14,17-23H,2-8,10,15-16H2,1H3
InChIKeyDSMPJGGFUPRGQS-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 510.22
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

1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139874274
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
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
4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874122
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139871047
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-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139850661
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (CID 139871678) is 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is CCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The InChIKey is DSMPJGGFUPRGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5/c1-2-3-4-5-6-7-25-9-14-27(32(35)23-25)15-10-26-13-21-31-29(22-26)18-17-28(33(31)36)16-8-24-11-19-30(20-12-24)34(37,38)39/h9,11-14,17-23H,2-8,10,15-16H2,1H3.
What are the key properties of 1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene has a molecular weight of 538.64 g/mol, XLogP of 10.22, 12 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-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139871678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).