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

C30H29F3 — CID 174423054

IUPAC1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene
SMILESCCCCc1c(-c2ccc(-c3cccc(F)c3)c(F)c2)c(F)c2ccccc2c1CCCC
InChIInChI=1S/C30H29F3/c1-3-5-12-24-25-14-7-8-15-27(25)30(33)29(26(24)13-6-4-2)21-16-17-23(28(32)19-21)20-10-9-11-22(31)18-20/h7-11,14-19H,3-6,12-13H2,1-2H3
InChIKeyFIWUITGCLXDWEA-UHFFFAOYSA-N
MW446.56 g/mol
LogP9.28
Rot. Bonds8

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

1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene (PubChem CID 174423054) has the molecular formula C30H29F3 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene.

Molecular Properties

Compound Name1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene
PubChem CID174423054
Molecular FormulaC30H29F3
Molecular Weight446.56 g/mol
Exact Mass446.22
IUPAC Name1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene
SMILESCCCCc1c(-c2ccc(-c3cccc(F)c3)c(F)c2)c(F)c2ccccc2c1CCCC
InChIInChI=1S/C30H29F3/c1-3-5-12-24-25-14-7-8-15-27(25)30(33)29(26(24)13-6-4-2)21-16-17-23(28(32)19-21)20-10-9-11-22(31)18-20/h7-11,14-19H,3-6,12-13H2,1-2H3
InChIKeyFIWUITGCLXDWEA-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene?
The IUPAC name of 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene (CID 174423054) is 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene.
What is the SMILES notation for 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene?
The canonical SMILES for 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene is CCCCc1c(-c2ccc(-c3cccc(F)c3)c(F)c2)c(F)c2ccccc2c1CCCC.
What is the InChIKey of 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene?
The InChIKey is FIWUITGCLXDWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3/c1-3-5-12-24-25-14-7-8-15-27(25)30(33)29(26(24)13-6-4-2)21-16-17-23(28(32)19-21)20-10-9-11-22(31)18-20/h7-11,14-19H,3-6,12-13H2,1-2H3.
What are the key properties of 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene?
1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene has a molecular weight of 446.56 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-4-fluoro-3-[3-fluoro-4-(3-fluorophenyl)phenyl]naphthalene is sourced from PubChem (CID 174423054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).