N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide

C17H16BF2NO5 — CID 123889147

IUPACN-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide
SMILESO=C(NC1Cc2cccc(C(O)O)c2OB1O)C(F)(F)c1ccccc1
InChIInChI=1S/C17H16BF2NO5/c19-17(20,11-6-2-1-3-7-11)16(24)21-13-9-10-5-4-8-12(15(22)23)14(10)26-18(13)25/h1-8,13,15,22-23,25H,9H2,(H,21,24)
InChIKeyVYMWIDSQMDCUJC-UHFFFAOYSA-N
MW363.13 g/mol
LogP0.90
Rot. Bonds4

About N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide

N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide (PubChem CID 123889147) has the molecular formula C17H16BF2NO5 and a molecular weight of 363.13 g/mol. Its IUPAC name is N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide.

Molecular Properties

Compound NameN-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide
PubChem CID123889147
Molecular FormulaC17H16BF2NO5
Molecular Weight363.13 g/mol
Exact Mass363.11
IUPAC NameN-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide
SMILESO=C(NC1Cc2cccc(C(O)O)c2OB1O)C(F)(F)c1ccccc1
InChIInChI=1S/C17H16BF2NO5/c19-17(20,11-6-2-1-3-7-11)16(24)21-13-9-10-5-4-8-12(15(22)23)14(10)26-18(13)25/h1-8,13,15,22-23,25H,9H2,(H,21,24)
InChIKeyVYMWIDSQMDCUJC-UHFFFAOYSA-N
XLogP0.90
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(R)-2-Hydroxy-3-(4,4,4-trifluoro-butyrylamino)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 131749654
(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925419
3-(Cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 168276988
(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 137349056
(3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925526
(3R)-3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76903236
3-[(2,2-Difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271128
2-[3,4-bis(aminomethyl)-5-fluorophenyl]-N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 123258381
(3R)-2-hydroxy-3-[[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739731
(3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739774
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925420
3-(3,3-Difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925421

Frequently Asked Questions

What is the IUPAC name of N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide?
The IUPAC name of N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide (CID 123889147) is N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide.
What is the SMILES notation for N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide?
The canonical SMILES for N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide is O=C(NC1Cc2cccc(C(O)O)c2OB1O)C(F)(F)c1ccccc1.
What is the InChIKey of N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide?
The InChIKey is VYMWIDSQMDCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BF2NO5/c19-17(20,11-6-2-1-3-7-11)16(24)21-13-9-10-5-4-8-12(15(22)23)14(10)26-18(13)25/h1-8,13,15,22-23,25H,9H2,(H,21,24).
What are the key properties of N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide?
N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide has a molecular weight of 363.13 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide is sourced from PubChem (CID 123889147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).