2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide

C12H13BrF2N2O3 — CID 104889713

IUPAC2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)NCC(O)C(F)F
InChIInChI=1S/C12H13BrF2N2O3/c13-8-4-2-1-3-7(8)12(20)17-6-10(19)16-5-9(18)11(14)15/h1-4,9,11,18H,5-6H2,(H,16,19)(H,17,20)
InChIKeyNBWDOPUDIRRWLQ-UHFFFAOYSA-N
MW351.15 g/mol
LogP0.92
Rot. Bonds6

About 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide

2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide (PubChem CID 104889713) has the molecular formula C12H13BrF2N2O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide
PubChem CID104889713
Molecular FormulaC12H13BrF2N2O3
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC Name2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)NCC(O)C(F)F
InChIInChI=1S/C12H13BrF2N2O3/c13-8-4-2-1-3-7(8)12(20)17-6-10(19)16-5-9(18)11(14)15/h1-4,9,11,18H,5-6H2,(H,16,19)(H,17,20)
InChIKeyNBWDOPUDIRRWLQ-UHFFFAOYSA-N
XLogP0.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[2-oxo-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]benzamide
CID 103726174
2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416
2-bromo-N-[2-[(4-hydroxy-2-methylbutyl)amino]-2-oxoethyl]benzamide
CID 66108423
2-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 18162727
2-chloro-N-(3,3-difluoro-2-hydroxypropyl)benzamide
CID 103770297
N-(3,3-difluoro-2-hydroxypropyl)-2-(difluoromethoxy)benzamide
CID 103770487
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
N-(3,3-difluoro-2-hydroxypropyl)-2-ethylbenzamide
CID 103820546
2-bromo-N-(3,3-difluoro-2-hydroxypropyl)pyridine-3-carboxamide
CID 103770405
N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide
CID 104889718
2-bromo-N-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 18104952
2-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769732

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide (CID 104889713) is 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccccc1Br)NCC(O)C(F)F.
What is the InChIKey of 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide?
The InChIKey is NBWDOPUDIRRWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3/c13-8-4-2-1-3-7(8)12(20)17-6-10(19)16-5-9(18)11(14)15/h1-4,9,11,18H,5-6H2,(H,16,19)(H,17,20).
What are the key properties of 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide?
2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide has a molecular weight of 351.15 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 104889713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).