4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C17H11ClF3NO — CID 90550757

IUPAC4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF3NO/c18-14-9-7-13(8-10-14)16(23)22-11-3-5-12-4-1-2-6-15(12)17(19,20)21/h1-2,4,6-10H,11H2,(H,22,23)
InChIKeyIPHLABJSJSOOKI-UHFFFAOYSA-N
MW337.73 g/mol
LogP4.14
Rot. Bonds2

About 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90550757) has the molecular formula C17H11ClF3NO and a molecular weight of 337.73 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID90550757
Molecular FormulaC17H11ClF3NO
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF3NO/c18-14-9-7-13(8-10-14)16(23)22-11-3-5-12-4-1-2-6-15(12)17(19,20)21/h1-2,4,6-10H,11H2,(H,22,23)
InChIKeyIPHLABJSJSOOKI-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
CID 90550702
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90548651
N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide
CID 90550872
2-phenoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550785
5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90550845
2,4-dimethoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550744
5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90550697
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide
CID 90547842
2-naphthalen-2-yloxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550790

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 90550757) is 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1ccccc1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is IPHLABJSJSOOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO/c18-14-9-7-13(8-10-14)16(23)22-11-3-5-12-4-1-2-6-15(12)17(19,20)21/h1-2,4,6-10H,11H2,(H,22,23).
What are the key properties of 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 337.73 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90550757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).