2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide

C13H12F3NO2 — CID 104580561

IUPAC2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
SMILESC#CCC(CC)NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H12F3NO2/c1-3-5-7(4-2)17-13(19)8-6-9(14)11(16)12(18)10(8)15/h1,6-7,18H,4-5H2,2H3,(H,17,19)
InChIKeyXZDDUFXNGGFNNS-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.34
Rot. Bonds4

About 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide

2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide (PubChem CID 104580561) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
PubChem CID104580561
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
SMILESC#CCC(CC)NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H12F3NO2/c1-3-5-7(4-2)17-13(19)8-6-9(14)11(16)12(18)10(8)15/h1,6-7,18H,4-5H2,2H3,(H,17,19)
InChIKeyXZDDUFXNGGFNNS-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trifluoro-3-hydroxy-N-(1-hydroxypentan-3-yl)benzamide
CID 104580624
2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 43469590
N-hex-5-yn-3-yl-2-hydroxy-3-methylbenzamide
CID 113241222
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
N-(1-aminopropan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 63731123
2,3,4,5-tetrafluoro-N-hexan-3-ylbenzamide
CID 176704795
3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
CID 115660003
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide?
The IUPAC name of 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide (CID 104580561) is 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide.
What is the SMILES notation for 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide?
The canonical SMILES for 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide is C#CCC(CC)NC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide?
The InChIKey is XZDDUFXNGGFNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-3-5-7(4-2)17-13(19)8-6-9(14)11(16)12(18)10(8)15/h1,6-7,18H,4-5H2,2H3,(H,17,19).
What are the key properties of 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide?
2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide has a molecular weight of 271.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide is sourced from PubChem (CID 104580561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).