(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide

C13H18BrFN2O — CID 93445031

IUPAC(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
SMILESCCCC[C@H](N)C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C13H18BrFN2O/c1-2-3-4-12(16)13(18)17-8-9-7-10(15)5-6-11(9)14/h5-7,12H,2-4,8,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyFQNGXXYRLMCQNL-LBPRGKRZSA-N
MW317.20 g/mol
LogP2.72
Rot. Bonds6

About (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide

(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide (PubChem CID 93445031) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
PubChem CID93445031
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
SMILESCCCC[C@H](N)C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C13H18BrFN2O/c1-2-3-4-12(16)13(18)17-8-9-7-10(15)5-6-11(9)14/h5-7,12H,2-4,8,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyFQNGXXYRLMCQNL-LBPRGKRZSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(2-bromophenyl)methyl]hexanamide
CID 61402483
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methoxypropanamide
CID 81089667
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]hexanamide
CID 61301214
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
2-amino-N-[(2-ethylphenyl)methyl]hexanamide
CID 64682652
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-[(2-bromo-5-fluorophenyl)methylamino]-N-butylpropanamide
CID 54902468
(2S)-2-amino-N-[2-(4-fluoro-2-methylphenyl)ethyl]hexanamide
CID 103831842
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]pentanamide
CID 119316740
(2S)-2-amino-N-[(3-bromophenyl)methyl]hexanamide
CID 103831227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide?
The IUPAC name of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide (CID 93445031) is (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide?
The canonical SMILES for (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide is CCCC[C@H](N)C(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide?
The InChIKey is FQNGXXYRLMCQNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-2-3-4-12(16)13(18)17-8-9-7-10(15)5-6-11(9)14/h5-7,12H,2-4,8,16H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide?
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide has a molecular weight of 317.20 g/mol, XLogP of 2.72, 6 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]hexanamide is sourced from PubChem (CID 93445031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).