2,3,4-trifluoro-N-heptyl-N-octylbenzamide

C22H34F3NO — CID 533120

IUPAC2,3,4-trifluoro-N-heptyl-N-octylbenzamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C22H34F3NO/c1-3-5-7-9-11-13-17-26(16-12-10-8-6-4-2)22(27)18-14-15-19(23)21(25)20(18)24/h14-15H,3-13,16-17H2,1-2H3
InChIKeyVBCAAZFACPGFQX-UHFFFAOYSA-N
MW385.51 g/mol
LogP6.88
Rot. Bonds14

About 2,3,4-trifluoro-N-heptyl-N-octylbenzamide

2,3,4-trifluoro-N-heptyl-N-octylbenzamide (PubChem CID 533120) has the molecular formula C22H34F3NO and a molecular weight of 385.51 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-heptyl-N-octylbenzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-heptyl-N-octylbenzamide
PubChem CID533120
Molecular FormulaC22H34F3NO
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Name2,3,4-trifluoro-N-heptyl-N-octylbenzamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C22H34F3NO/c1-3-5-7-9-11-13-17-26(16-12-10-8-6-4-2)22(27)18-14-15-19(23)21(25)20(18)24/h14-15H,3-13,16-17H2,1-2H3
InChIKeyVBCAAZFACPGFQX-UHFFFAOYSA-N
XLogP6.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2,3,4-trifluoro-N-(2-hydroxyethyl)benzamide
CID 79749456
2-fluoro-N-heptyl-N-pentyl-3-(trifluoromethyl)benzamide
CID 91731393
N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide
CID 91723493
2-fluoro-N-pentyl-3-(trifluoromethyl)-N-undecylbenzamide
CID 91731414
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
2-methyl-N,N-dipentylbenzamide
CID 4576290
2,3,4-trifluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67489578
4-ethyl-N,N-dihexylbenzamide
CID 533235
1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide
CID 10212247
decyl 2-(diheptylcarbamoyl)benzoate
CID 6424176
N-butyl-N-decyl-4-ethylbenzamide
CID 91714679

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-heptyl-N-octylbenzamide?
The IUPAC name of 2,3,4-trifluoro-N-heptyl-N-octylbenzamide (CID 533120) is 2,3,4-trifluoro-N-heptyl-N-octylbenzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-heptyl-N-octylbenzamide?
The canonical SMILES for 2,3,4-trifluoro-N-heptyl-N-octylbenzamide is CCCCCCCCN(CCCCCCC)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-heptyl-N-octylbenzamide?
The InChIKey is VBCAAZFACPGFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3NO/c1-3-5-7-9-11-13-17-26(16-12-10-8-6-4-2)22(27)18-14-15-19(23)21(25)20(18)24/h14-15H,3-13,16-17H2,1-2H3.
What are the key properties of 2,3,4-trifluoro-N-heptyl-N-octylbenzamide?
2,3,4-trifluoro-N-heptyl-N-octylbenzamide has a molecular weight of 385.51 g/mol, XLogP of 6.88, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-heptyl-N-octylbenzamide is sourced from PubChem (CID 533120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).