1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene

C31H25F5 — CID 139850494

IUPAC1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H25F5/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-16-26-24(19-23)14-17-27(30(26)33)25-15-18-28(29(32)20-25)31(34,35)36/h7-10,13-20H,2-6H2,1H3
InChIKeyOIYMPGOWSBVTTA-UHFFFAOYSA-N
MW492.53 g/mol
LogP9.33
Rot. Bonds6

About 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene

1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene (PubChem CID 139850494) has the molecular formula C31H25F5 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
PubChem CID139850494
Molecular FormulaC31H25F5
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(C(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H25F5/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-16-26-24(19-23)14-17-27(30(26)33)25-15-18-28(29(32)20-25)31(34,35)36/h7-10,13-20H,2-6H2,1H3
InChIKeyOIYMPGOWSBVTTA-UHFFFAOYSA-N
XLogP9.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850550
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
CID 139850668
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856614
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene (CID 139850494) is 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene is CCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(C(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The InChIKey is OIYMPGOWSBVTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-16-26-24(19-23)14-17-27(30(26)33)25-15-18-28(29(32)20-25)31(34,35)36/h7-10,13-20H,2-6H2,1H3.
What are the key properties of 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene has a molecular weight of 492.53 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).