2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile

C32H37FN2O — CID 143621558

IUPAC2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(C(=O)CCCCCCCCN)c(CCCCc2cccc(F)c2)c1
InChIInChI=1S/C32H37FN2O/c33-29-16-11-13-25(22-29)12-6-7-14-26-23-27(30-17-9-8-15-28(30)24-35)19-20-31(26)32(36)18-5-3-1-2-4-10-21-34/h8-9,11,13,15-17,19-20,22-23H,1-7,10,12,14,18,21,34H2
InChIKeyQCCCBSOBVINGTC-UHFFFAOYSA-N
MW484.66 g/mol
LogP7.80
Rot. Bonds15

About 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile

2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile (PubChem CID 143621558) has the molecular formula C32H37FN2O and a molecular weight of 484.66 g/mol. Its IUPAC name is 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile
PubChem CID143621558
Molecular FormulaC32H37FN2O
Molecular Weight484.66 g/mol
Exact Mass484.29
IUPAC Name2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(C(=O)CCCCCCCCN)c(CCCCc2cccc(F)c2)c1
InChIInChI=1S/C32H37FN2O/c33-29-16-11-13-25(22-29)12-6-7-14-26-23-27(30-17-9-8-15-28(30)24-35)19-20-31(26)32(36)18-5-3-1-2-4-10-21-34/h8-9,11,13,15-17,19-20,22-23H,1-7,10,12,14,18,21,34H2
InChIKeyQCCCBSOBVINGTC-UHFFFAOYSA-N
XLogP7.80
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile (CID 143621558) is 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(C(=O)CCCCCCCCN)c(CCCCc2cccc(F)c2)c1.
What is the InChIKey of 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile?
The InChIKey is QCCCBSOBVINGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O/c33-29-16-11-13-25(22-29)12-6-7-14-26-23-27(30-17-9-8-15-28(30)24-35)19-20-31(26)32(36)18-5-3-1-2-4-10-21-34/h8-9,11,13,15-17,19-20,22-23H,1-7,10,12,14,18,21,34H2.
What are the key properties of 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile?
2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile has a molecular weight of 484.66 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-aminononanoyl)-3-[4-(3-fluorophenyl)butyl]phenyl]benzonitrile is sourced from PubChem (CID 143621558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).