4-heptyl-2-octyl-3-(trifluoromethyl)benzamide

C23H36F3NO — CID 57359737

IUPAC4-heptyl-2-octyl-3-(trifluoromethyl)benzamide
SMILESCCCCCCCCc1c(C(N)=O)ccc(CCCCCCC)c1C(F)(F)F
InChIInChI=1S/C23H36F3NO/c1-3-5-7-9-11-13-15-19-20(22(27)28)17-16-18(21(19)23(24,25)26)14-12-10-8-6-4-2/h16-17H,3-15H2,1-2H3,(H2,27,28)
InChIKeyQQHGUPURERQTDB-UHFFFAOYSA-N
MW399.54 g/mol
LogP7.22
Rot. Bonds14

About 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide

4-heptyl-2-octyl-3-(trifluoromethyl)benzamide (PubChem CID 57359737) has the molecular formula C23H36F3NO and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-heptyl-2-octyl-3-(trifluoromethyl)benzamide
PubChem CID57359737
Molecular FormulaC23H36F3NO
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name4-heptyl-2-octyl-3-(trifluoromethyl)benzamide
SMILESCCCCCCCCc1c(C(N)=O)ccc(CCCCCCC)c1C(F)(F)F
InChIInChI=1S/C23H36F3NO/c1-3-5-7-9-11-13-15-19-20(22(27)28)17-16-18(21(19)23(24,25)26)14-12-10-8-6-4-2/h16-17H,3-15H2,1-2H3,(H2,27,28)
InChIKeyQQHGUPURERQTDB-UHFFFAOYSA-N
XLogP7.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
4-decyl-2-fluoro-3-methylbenzamide
CID 57359826
2,3-dihexyl-4-methylbenzamide
CID 154326325
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
3,4-dibutylbenzene-1,2-dicarboxamide
CID 175393546
2-octylbenzamide
CID 11148995
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
2-decylbenzene-1,4-dicarboxamide
CID 141297186
4-amino-2-ethyl-3-(trifluoromethyl)benzamide
CID 174774948
2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid
CID 175109804
4-amino-2-ethyl-3-(trifluoromethyl)benzamide;hydrochloride
CID 174774947
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide (CID 57359737) is 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide is CCCCCCCCc1c(C(N)=O)ccc(CCCCCCC)c1C(F)(F)F.
What is the InChIKey of 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide?
The InChIKey is QQHGUPURERQTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3NO/c1-3-5-7-9-11-13-15-19-20(22(27)28)17-16-18(21(19)23(24,25)26)14-12-10-8-6-4-2/h16-17H,3-15H2,1-2H3,(H2,27,28).
What are the key properties of 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide?
4-heptyl-2-octyl-3-(trifluoromethyl)benzamide has a molecular weight of 399.54 g/mol, XLogP of 7.22, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-octyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57359737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).