2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene

C29H27F3 — CID 174415503

IUPAC2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene
SMILESCCCCCC(c1ccc(-c2ccc(F)cc2)c(F)c1)C(F)c1ccc2ccccc2c1
InChIInChI=1S/C29H27F3/c1-2-3-4-9-27(29(32)24-11-10-20-7-5-6-8-22(20)18-24)23-14-17-26(28(31)19-23)21-12-15-25(30)16-13-21/h5-8,10-19,27,29H,2-4,9H2,1H3
InChIKeyASKQPFNPHZMIMR-UHFFFAOYSA-N
MW432.53 g/mol
LogP9.16
Rot. Bonds8

About 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene

2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene (PubChem CID 174415503) has the molecular formula C29H27F3 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene.

Molecular Properties

Compound Name2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene
PubChem CID174415503
Molecular FormulaC29H27F3
Molecular Weight432.53 g/mol
Exact Mass432.21
IUPAC Name2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene
SMILESCCCCCC(c1ccc(-c2ccc(F)cc2)c(F)c1)C(F)c1ccc2ccccc2c1
InChIInChI=1S/C29H27F3/c1-2-3-4-9-27(29(32)24-11-10-20-7-5-6-8-22(20)18-24)23-14-17-26(28(31)19-23)21-12-15-25(30)16-13-21/h5-8,10-19,27,29H,2-4,9H2,1H3
InChIKeyASKQPFNPHZMIMR-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 59.16
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene?
The IUPAC name of 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene (CID 174415503) is 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene.
What is the SMILES notation for 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene?
The canonical SMILES for 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene is CCCCCC(c1ccc(-c2ccc(F)cc2)c(F)c1)C(F)c1ccc2ccccc2c1.
What is the InChIKey of 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene?
The InChIKey is ASKQPFNPHZMIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3/c1-2-3-4-9-27(29(32)24-11-10-20-7-5-6-8-22(20)18-24)23-14-17-26(28(31)19-23)21-12-15-25(30)16-13-21/h5-8,10-19,27,29H,2-4,9H2,1H3.
What are the key properties of 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene?
2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene has a molecular weight of 432.53 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene is sourced from PubChem (CID 174415503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).