(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide

C14H19BrFNO2 — CID 166372216

IUPAC(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
SMILESCC[C@H](C)[C@H](O)C(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H19BrFNO2/c1-4-9(2)13(18)14(19)17(3)8-10-7-11(15)5-6-12(10)16/h5-7,9,13,18H,4,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyDNMCGMRFVSQAEN-ZANVPECISA-N
MW332.21 g/mol
LogP2.95
Rot. Bonds5

About (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide

(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide (PubChem CID 166372216) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
PubChem CID166372216
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
SMILESCC[C@H](C)[C@H](O)C(=O)N(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H19BrFNO2/c1-4-9(2)13(18)14(19)17(3)8-10-7-11(15)5-6-12(10)16/h5-7,9,13,18H,4,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyDNMCGMRFVSQAEN-ZANVPECISA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798
N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide
CID 115188370
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115180686
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-2-phenoxypropanamide
CID 55580788
2-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 134053978
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide
CID 75404400
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024442
2-amino-4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 115181116

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide?
The IUPAC name of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide (CID 166372216) is (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide.
What is the SMILES notation for (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide?
The canonical SMILES for (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide is CC[C@H](C)[C@H](O)C(=O)N(C)Cc1cc(Br)ccc1F.
What is the InChIKey of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide?
The InChIKey is DNMCGMRFVSQAEN-ZANVPECISA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-4-9(2)13(18)14(19)17(3)8-10-7-11(15)5-6-12(10)16/h5-7,9,13,18H,4,8H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide?
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide has a molecular weight of 332.21 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide is sourced from PubChem (CID 166372216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).