N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide

C18H26F3NO — CID 91723493

IUPACN-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide
SMILESCCCCCC(C)N(CCCC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H26F3NO/c1-4-6-8-9-13(3)22(12-7-5-2)18(23)14-10-11-15(19)17(21)16(14)20/h10-11,13H,4-9,12H2,1-3H3
InChIKeyQYJHFDPCFTUVNM-UHFFFAOYSA-N
MW329.41 g/mol
LogP5.32
Rot. Bonds9

About N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide

N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide (PubChem CID 91723493) has the molecular formula C18H26F3NO and a molecular weight of 329.41 g/mol. Its IUPAC name is N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide.

Molecular Properties

Compound NameN-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide
PubChem CID91723493
Molecular FormulaC18H26F3NO
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC NameN-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide
SMILESCCCCCC(C)N(CCCC)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H26F3NO/c1-4-6-8-9-13(3)22(12-7-5-2)18(23)14-10-11-15(19)17(21)16(14)20/h10-11,13H,4-9,12H2,1-3H3
InChIKeyQYJHFDPCFTUVNM-UHFFFAOYSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.41
LogP ≤ 55.32
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

2,3,4-trifluoro-N-heptyl-N-octylbenzamide
CID 533120
N-butyl-2,3,4-trifluoro-N-(2-hydroxyethyl)benzamide
CID 79749456
N-butan-2-yl-N-butyl-2-fluoro-4-methylbenzamide
CID 79778285
N-butan-2-yl-N-butyl-2-fluoro-4-hydroxybenzamide
CID 107676641
2-fluoro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
CID 107026404
N-(cyanomethyl)-2,3,4-trifluoro-N-propan-2-ylbenzamide
CID 79016917
2,3,4-trifluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67489578
N-(azetidin-3-yl)-2,3,4-trifluoro-N-propylbenzamide
CID 79749886
2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749348
N-butan-2-yl-N-butyl-5-chloro-2-(methylamino)benzamide
CID 62177319
N-(4-chloropentyl)-2,3,4-trifluorobenzamide
CID 106129404
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide?
The IUPAC name of N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide (CID 91723493) is N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide.
What is the SMILES notation for N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide?
The canonical SMILES for N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide is CCCCCC(C)N(CCCC)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide?
The InChIKey is QYJHFDPCFTUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO/c1-4-6-8-9-13(3)22(12-7-5-2)18(23)14-10-11-15(19)17(21)16(14)20/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide?
N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide has a molecular weight of 329.41 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3,4-trifluoro-N-heptan-2-ylbenzamide is sourced from PubChem (CID 91723493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).