3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide

C12H10F3NO — CID 162340862

IUPAC3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
SMILESC#Cc1cc(C(=O)N(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c1-4-8-5-9(11(17)16(2)3)7-10(6-8)12(13,14)15/h1,5-7H,2-3H3
InChIKeySELLDCBIJJIBCU-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.39
Rot. Bonds1

About 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide

3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide (PubChem CID 162340862) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
PubChem CID162340862
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
SMILESC#Cc1cc(C(=O)N(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c1-4-8-5-9(11(17)16(2)3)7-10(6-8)12(13,14)15/h1,5-7H,2-3H3
InChIKeySELLDCBIJJIBCU-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 58886835
CID 58886835
(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate
CID 137380238
5-ethynyl-N,N-dimethylpyridine-3-carboxamide
CID 130118726
N-cyclopentyl-3-ethynyl-5-(trifluoromethyl)benzamide
CID 162340861
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
CID 56511666
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide
CID 132849037
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
N-methoxy-N,3-dimethyl-5-(trifluoromethyl)benzamide
CID 58319295

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide (CID 162340862) is 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide is C#Cc1cc(C(=O)N(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide?
The InChIKey is SELLDCBIJJIBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-4-8-5-9(11(17)16(2)3)7-10(6-8)12(13,14)15/h1,5-7H,2-3H3.
What are the key properties of 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide?
3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide has a molecular weight of 241.21 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162340862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).