1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid

C12H13BF3NO5 — CID 175500254

IUPAC1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid
SMILESCCC(=O)O.NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O
InChIInChI=1S/C9H7BF3NO3.C3H6O2/c11-9(12,13)6-1-4(8(14)15)2-7-5(6)3-17-10(7)16;1-2-3(4)5/h1-2,16H,3H2,(H2,14,15);2H2,1H3,(H,4,5)
InChIKeyQVAPONGTWHAHTH-UHFFFAOYSA-N
MW319.04 g/mol
LogP0.50
Rot. Bonds2

About 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid

1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid (PubChem CID 175500254) has the molecular formula C12H13BF3NO5 and a molecular weight of 319.04 g/mol. Its IUPAC name is 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid.

Molecular Properties

Compound Name1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid
PubChem CID175500254
Molecular FormulaC12H13BF3NO5
Molecular Weight319.04 g/mol
Exact Mass319.08
IUPAC Name1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid
SMILESCCC(=O)O.NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O
InChIInChI=1S/C9H7BF3NO3.C3H6O2/c11-9(12,13)6-1-4(8(14)15)2-7-5(6)3-17-10(7)16;1-2-3(4)5/h1-2,16H,3H2,(H2,14,15);2H2,1H3,(H,4,5)
InChIKeyQVAPONGTWHAHTH-UHFFFAOYSA-N
XLogP0.50
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.04
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid
CID 175041618
(3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione
CID 174151716
1-hydroxy-N-[2-[2-hydroxyethyl-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]ethyl]-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide
CID 174075300
3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide
CID 170597674
[3-[[(2S)-1-amino-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-1-oxopropan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
CID 156876056
3-bromo-4-chloro-5-(trifluoromethyl)benzamide
CID 146676133
4-cycloheptyl-3-(trifluoromethyl)benzamide
CID 143924548
3,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 174566583
3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 170597471
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid?
The IUPAC name of 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid (CID 175500254) is 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid.
What is the SMILES notation for 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid?
The canonical SMILES for 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid is CCC(=O)O.NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O.
What is the InChIKey of 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid?
The InChIKey is QVAPONGTWHAHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF3NO3.C3H6O2/c11-9(12,13)6-1-4(8(14)15)2-7-5(6)3-17-10(7)16;1-2-3(4)5/h1-2,16H,3H2,(H2,14,15);2H2,1H3,(H,4,5).
What are the key properties of 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid?
1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid has a molecular weight of 319.04 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide;propanoic acid is sourced from PubChem (CID 175500254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).