N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide

C15H11ClF3NO — CID 107233561

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCc1ccc(CCl)cc1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11ClF3NO/c16-7-9-1-3-10(4-2-9)8-20-15(21)11-5-6-12(17)14(19)13(11)18/h1-6H,7-8H2,(H,20,21)
InChIKeyPXUFKTSROCXQOP-UHFFFAOYSA-N
MW313.71 g/mol
LogP3.77
Rot. Bonds4

About N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide

N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide (PubChem CID 107233561) has the molecular formula C15H11ClF3NO and a molecular weight of 313.71 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide
PubChem CID107233561
Molecular FormulaC15H11ClF3NO
Molecular Weight313.71 g/mol
Exact Mass313.05
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCc1ccc(CCl)cc1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11ClF3NO/c16-7-9-1-3-10(4-2-9)8-20-15(21)11-5-6-12(17)14(19)13(11)18/h1-6H,7-8H2,(H,20,21)
InChIKeyPXUFKTSROCXQOP-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 53.77
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

2,3,4-trifluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 17248737
N-[[4-(chloromethyl)phenyl]methyl]-2-fluoro-4-methylbenzamide
CID 107233356
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
2,3,4-trifluoro-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 79755129
N-[(3,5-dimethoxyphenyl)methyl]-2,3,4-trifluorobenzamide
CID 110672522
2,3,4-trifluoro-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 75503771
2,3,4-trifluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 110755457
N-[(4-chlorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80718402
3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
CID 84761710
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
2-chloro-N-[(4-chlorophenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 110851489
N-[[4-(chloromethyl)phenyl]methyl]-5-fluoro-2-methylbenzamide
CID 107233293

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide (CID 107233561) is N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide is O=C(NCc1ccc(CCl)cc1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide?
The InChIKey is PXUFKTSROCXQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO/c16-7-9-1-3-10(4-2-9)8-20-15(21)11-5-6-12(17)14(19)13(11)18/h1-6H,7-8H2,(H,20,21).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide?
N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide has a molecular weight of 313.71 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 107233561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).