N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide

C11H10BrF3N2O2 — CID 171390349

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Br)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C11H10BrF3N2O2/c1-5(9(16)18)17-10(19)6-2-7(11(13,14)15)4-8(12)3-6/h2-5H,1H3,(H2,16,18)(H,17,19)/t5-/m0/s1
InChIKeyYSPAMFGFHNAGAB-YFKPBYRVSA-N
MW339.11 g/mol
LogP2.07
Rot. Bonds3

About N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide (PubChem CID 171390349) has the molecular formula C11H10BrF3N2O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
PubChem CID171390349
Molecular FormulaC11H10BrF3N2O2
Molecular Weight339.11 g/mol
Exact Mass337.99
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Br)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C11H10BrF3N2O2/c1-5(9(16)18)17-10(19)6-2-7(11(13,14)15)4-8(12)3-6/h2-5H,1H3,(H2,16,18)(H,17,19)/t5-/m0/s1
InChIKeyYSPAMFGFHNAGAB-YFKPBYRVSA-N
XLogP2.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81448480
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52771706
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-3,5-dibromobenzamide
CID 114022873
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
CID 172646989
N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 74080724
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
3,5-dibromo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103908193
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide (CID 171390349) is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cc(Br)cc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide?
The InChIKey is YSPAMFGFHNAGAB-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2/c1-5(9(16)18)17-10(19)6-2-7(11(13,14)15)4-8(12)3-6/h2-5H,1H3,(H2,16,18)(H,17,19)/t5-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide has a molecular weight of 339.11 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171390349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).