N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C17H15F3N2O3 — CID 126645633

IUPACN-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESO=C(NO)c1ccc2c(c1)N(Cc1ccccc1C(F)(F)F)CCO2
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)13-4-2-1-3-12(13)10-22-7-8-25-15-6-5-11(9-14(15)22)16(23)21-24/h1-6,9,24H,7-8,10H2,(H,21,23)
InChIKeyDWNYRLYLOQICHX-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.22
Rot. Bonds3

About N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 126645633) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID126645633
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC NameN-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESO=C(NO)c1ccc2c(c1)N(Cc1ccccc1C(F)(F)F)CCO2
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)13-4-2-1-3-12(13)10-22-7-8-25-15-6-5-11(9-14(15)22)16(23)21-24/h1-6,9,24H,7-8,10H2,(H,21,23)
InChIKeyDWNYRLYLOQICHX-UHFFFAOYSA-N
XLogP3.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methyl]-N-hydroxy-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645628
N-hydroxy-4-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645914
3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate
CID 126677382
(6R)-N-hydroxy-2'-oxo-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616545
3-chloro-4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)benzoic acid
CID 117219287
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol
CID 117219963
4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 126499257
1-[[2-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]
CID 67357105
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 134253881
N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440340
3-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 62879274
4-benzoyl-N-hydroxy-2,3,5,6-tetrahydro-1,4-benzoxazocine-9-carboxamide
CID 122439239

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 126645633) is N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is O=C(NO)c1ccc2c(c1)N(Cc1ccccc1C(F)(F)F)CCO2.
What is the InChIKey of N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is DWNYRLYLOQICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c18-17(19,20)13-4-2-1-3-12(13)10-22-7-8-25-15-6-5-11(9-14(15)22)16(23)21-24/h1-6,9,24H,7-8,10H2,(H,21,23).
What are the key properties of N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 352.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 126645633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).