4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile

C31H30FN — CID 175235534

IUPAC4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile
SMILESCCCCc1c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(F)c2ccccc2c1CCCC
InChIInChI=1S/C31H30FN/c1-3-5-9-26-27-11-7-8-12-29(27)31(32)30(28(26)10-6-4-2)25-19-17-24(18-20-25)23-15-13-22(21-33)14-16-23/h7-8,11-20H,3-6,9-10H2,1-2H3
InChIKeyWHBNMBFJXAQMGS-UHFFFAOYSA-N
MW435.59 g/mol
LogP8.87
Rot. Bonds8

About 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile

4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile (PubChem CID 175235534) has the molecular formula C31H30FN and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile
PubChem CID175235534
Molecular FormulaC31H30FN
Molecular Weight435.59 g/mol
Exact Mass435.24
IUPAC Name4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile
SMILESCCCCc1c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(F)c2ccccc2c1CCCC
InChIInChI=1S/C31H30FN/c1-3-5-9-26-27-11-7-8-12-29(27)31(32)30(28(26)10-6-4-2)25-19-17-24(18-20-25)23-15-13-22(21-33)14-16-23/h7-8,11-20H,3-6,9-10H2,1-2H3
InChIKeyWHBNMBFJXAQMGS-UHFFFAOYSA-N
XLogP8.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile (CID 175235534) is 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile is CCCCc1c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(F)c2ccccc2c1CCCC.
What is the InChIKey of 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile?
The InChIKey is WHBNMBFJXAQMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN/c1-3-5-9-26-27-11-7-8-12-29(27)31(32)30(28(26)10-6-4-2)25-19-17-24(18-20-25)23-15-13-22(21-33)14-16-23/h7-8,11-20H,3-6,9-10H2,1-2H3.
What are the key properties of 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile?
4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile has a molecular weight of 435.59 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 175235534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).