methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate

C13H13BrF3NO3 — CID 100696495

IUPACmethyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H13BrF3NO3/c1-7-5-8(14)3-4-9(7)11(19)18-10(12(20)21-2)6-13(15,16)17/h3-5,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyZWUSIUCQTAZBEJ-SNVBAGLBSA-N
MW368.15 g/mol
LogP2.98
Rot. Bonds4

About methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate

methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate (PubChem CID 100696495) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate
PubChem CID100696495
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Namemethyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H13BrF3NO3/c1-7-5-8(14)3-4-9(7)11(19)18-10(12(20)21-2)6-13(15,16)17/h3-5,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyZWUSIUCQTAZBEJ-SNVBAGLBSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate with MolForge

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Related Compounds

ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150
methyl 2-[(5-bromo-2-chlorobenzoyl)amino]-3-hydroxypropanoate
CID 43405671
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
2-methyl-N-[(1S)-3,3,3-trifluoro-1-methoxypropyl]benzamide
CID 166443914
4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
CID 113376588
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 122157400
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate?
The IUPAC name of methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate (CID 100696495) is methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate is COC(=O)[C@@H](CC(F)(F)F)NC(=O)c1ccc(Br)cc1C.
What is the InChIKey of methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate?
The InChIKey is ZWUSIUCQTAZBEJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c1-7-5-8(14)3-4-9(7)11(19)18-10(12(20)21-2)6-13(15,16)17/h3-5,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate?
methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate has a molecular weight of 368.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-bromo-2-methylbenzoyl)amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 100696495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).