N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide

C17H11F4NO — CID 122419174

IUPACN-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C17H11F4NO/c1-3-11-8-15(5-4-10(11)2)22-16(23)12-6-13(17(19,20)21)9-14(18)7-12/h1,4-9H,2H3,(H,22,23)
InChIKeyXIDDJKWWWPJUGC-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.39
Rot. Bonds2

About N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide

N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 122419174) has the molecular formula C17H11F4NO and a molecular weight of 321.27 g/mol. Its IUPAC name is N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID122419174
Molecular FormulaC17H11F4NO
Molecular Weight321.27 g/mol
Exact Mass321.08
IUPAC NameN-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C17H11F4NO/c1-3-11-8-15(5-4-10(11)2)22-16(23)12-6-13(17(19,20)21)9-14(18)7-12/h1,4-9H,2H3,(H,22,23)
InChIKeyXIDDJKWWWPJUGC-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.39
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

3-fluoro-N-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)benzamide
CID 67040567
N-[3-(carbamoylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822202
N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 11553181
N-(3-amino-4-methylphenyl)-3-hydroxy-5-(trifluoromethyl)benzamide
CID 143654172
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-(3,4-diethynylphenyl)-3,5-dimethylbenzamide
CID 59266301
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
3-bromo-N-(3-bromo-4-methylphenyl)-5-fluorobenzamide
CID 63529818
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamide
CID 86632313
N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119102
3,5-difluoro-N-(4-methylphenyl)benzamide
CID 2111363
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide (CID 122419174) is N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide is C#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is XIDDJKWWWPJUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO/c1-3-11-8-15(5-4-10(11)2)22-16(23)12-6-13(17(19,20)21)9-14(18)7-12/h1,4-9H,2H3,(H,22,23).
What are the key properties of N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide?
N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 321.27 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 122419174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).