N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide

C13H15ClF3NO — CID 114304552

IUPACN-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15ClF3NO/c1-3-13(4-2,7-14)18-12(19)8-5-6-9(15)11(17)10(8)16/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyZZPZYKXWWYCCLO-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.63
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide

N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide (PubChem CID 114304552) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
PubChem CID114304552
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15ClF3NO/c1-3-13(4-2,7-14)18-12(19)8-5-6-9(15)11(17)10(8)16/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyZZPZYKXWWYCCLO-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
CID 114303732
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
CID 113400388
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide (CID 114304552) is N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide is CCC(CC)(CCl)NC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide?
The InChIKey is ZZPZYKXWWYCCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c1-3-13(4-2,7-14)18-12(19)8-5-6-9(15)11(17)10(8)16/h5-6H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide?
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide has a molecular weight of 293.72 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 114304552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).