N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide

C13H15ClF3NO — CID 106142636

IUPACN-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
SMILESCC(C)(CCCl)CNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15ClF3NO/c1-13(2,5-6-14)7-18-12(19)8-3-4-9(15)11(17)10(8)16/h3-4H,5-7H2,1-2H3,(H,18,19)
InChIKeyHQJRWVBYMDONFX-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.49
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide

N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide (PubChem CID 106142636) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
PubChem CID106142636
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
SMILESCC(C)(CCCl)CNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15ClF3NO/c1-13(2,5-6-14)7-18-12(19)8-3-4-9(15)11(17)10(8)16/h3-4H,5-7H2,1-2H3,(H,18,19)
InChIKeyHQJRWVBYMDONFX-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
CID 115364841
5-chloro-N-(4-chloro-2,2-dimethylbutyl)-2-fluorobenzamide
CID 106143106
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 114149338
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 106142634
5-chloro-N-(5-chloro-2,2-dimethylpentyl)-2-fluorobenzamide
CID 106144546
N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
CID 114149366
N-(5-chloro-2,2-dimethylpentyl)-2,5-difluorobenzamide
CID 106144423
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103738048
N-(4-chloro-2,2-dimethylbutyl)-5-fluoro-2-hydroxybenzamide
CID 106142770
N-(3-amino-2,2-dimethylpropyl)-2,3-difluorobenzamide
CID 115365588
2,5-dichloro-N-(5-chloro-2,2-dimethylpentyl)benzamide
CID 106144748

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide (CID 106142636) is N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide is CC(C)(CCCl)CNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide?
The InChIKey is HQJRWVBYMDONFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c1-13(2,5-6-14)7-18-12(19)8-3-4-9(15)11(17)10(8)16/h3-4H,5-7H2,1-2H3,(H,18,19).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide?
N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide has a molecular weight of 293.72 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 106142636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).