(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride

C13H19BrClFN2O — CID 119708234

IUPAC(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cc(F)ccc1Br.Cl
InChIInChI=1S/C13H18BrFN2O.ClH/c1-13(2,3)11(16)12(18)17-7-8-6-9(15)4-5-10(8)14;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H/t11-;/m1./s1
InChIKeySEAGVBMIJSWBJE-RFVHGSKJSA-N
MW353.66 g/mol
LogP3.00
Rot. Bonds3

About (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119708234) has the molecular formula C13H19BrClFN2O and a molecular weight of 353.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119708234
Molecular FormulaC13H19BrClFN2O
Molecular Weight353.66 g/mol
Exact Mass352.04
IUPAC Name(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cc(F)ccc1Br.Cl
InChIInChI=1S/C13H18BrFN2O.ClH/c1-13(2,3)11(16)12(18)17-7-8-6-9(15)4-5-10(8)14;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H/t11-;/m1./s1
InChIKeySEAGVBMIJSWBJE-RFVHGSKJSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methoxypropanamide
CID 81089667
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
CID 93445031
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115290268
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119708234) is (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1cc(F)ccc1Br.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is SEAGVBMIJSWBJE-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18BrFN2O.ClH/c1-13(2,3)11(16)12(18)17-7-8-6-9(15)4-5-10(8)14;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H/t11-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 353.66 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119708234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).