N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide

C15H11ClF3NO — CID 114300143

IUPACN-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide
SMILESO=C(NC(CCl)c1ccccc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H11ClF3NO/c16-8-13(9-4-2-1-3-5-9)20-15(21)10-6-11(17)14(19)12(18)7-10/h1-7,13H,8H2,(H,20,21)
InChIKeyWWEHMMGHIPEFFJ-UHFFFAOYSA-N
MW313.71 g/mol
LogP3.81
Rot. Bonds4

About N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide

N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide (PubChem CID 114300143) has the molecular formula C15H11ClF3NO and a molecular weight of 313.71 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide
PubChem CID114300143
Molecular FormulaC15H11ClF3NO
Molecular Weight313.71 g/mol
Exact Mass313.05
IUPAC NameN-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide
SMILESO=C(NC(CCl)c1ccccc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H11ClF3NO/c16-8-13(9-4-2-1-3-5-9)20-15(21)10-6-11(17)14(19)12(18)7-10/h1-7,13H,8H2,(H,20,21)
InChIKeyWWEHMMGHIPEFFJ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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

3,4,5-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103772740
3,4,5-trifluoro-N-(1-phenylpropyl)benzamide
CID 63189526
4-bromo-N-(2-chloro-1-phenylethyl)-3-fluorobenzamide
CID 114300186
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
N-(2-chloro-1-phenylethyl)-2-fluoro-4-methylbenzamide
CID 114300235
N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide
CID 114300182
3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
2,5-dichloro-N-(2-chloro-1-phenylethyl)benzamide
CID 114300057
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide
CID 107861714
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
CID 114300172

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide (CID 114300143) is N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide is O=C(NC(CCl)c1ccccc1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide?
The InChIKey is WWEHMMGHIPEFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO/c16-8-13(9-4-2-1-3-5-9)20-15(21)10-6-11(17)14(19)12(18)7-10/h1-7,13H,8H2,(H,20,21).
What are the key properties of N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide?
N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide has a molecular weight of 313.71 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 114300143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).