4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide

C12H9F3N2O2 — CID 90549909

IUPAC4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)11(19)17-7-1-2-8-3-5-9(6-4-8)10(16)18/h3-6H,7H2,(H2,16,18)(H,17,19)
InChIKeyUQOSPPCVPMQQJW-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.82
Rot. Bonds2

About 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide

4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide (PubChem CID 90549909) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
PubChem CID90549909
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)11(19)17-7-1-2-8-3-5-9(6-4-8)10(16)18/h3-6H,7H2,(H2,16,18)(H,17,19)
InChIKeyUQOSPPCVPMQQJW-UHFFFAOYSA-N
XLogP0.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553418
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
4-[3-(4-chlorobutanoylamino)prop-1-ynyl]benzamide
CID 90549739
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
CID 90549694
4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553386
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide (CID 90549909) is 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide?
The InChIKey is UQOSPPCVPMQQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)11(19)17-7-1-2-8-3-5-9(6-4-8)10(16)18/h3-6H,7H2,(H2,16,18)(H,17,19).
What are the key properties of 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide?
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide has a molecular weight of 270.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90549909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).