(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine

C12H17BrFNO2S — CID 97102271

IUPAC(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine
SMILESC[C@H](CCS(C)(=O)=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNO2S/c1-9(5-6-18(2,16)17)15-8-10-7-11(14)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyUGOPMYXSMUMRGC-SECBINFHSA-N
MW338.24 g/mol
LogP2.50
Rot. Bonds6

About (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine

(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine (PubChem CID 97102271) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine
PubChem CID97102271
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC Name(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine
SMILESC[C@H](CCS(C)(=O)=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNO2S/c1-9(5-6-18(2,16)17)15-8-10-7-11(14)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyUGOPMYXSMUMRGC-SECBINFHSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63452332
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-difluorophenyl)ethanamine
CID 61016312
2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54958788
1-bromo-4-fluoro-2-[(sulfamoylamino)methyl]benzene
CID 112686127
(1R)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81380519
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
3-[(2-bromo-4-fluorophenyl)methylamino]butan-1-ol
CID 81421994
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine?
The IUPAC name of (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine (CID 97102271) is (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine?
The canonical SMILES for (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine is C[C@H](CCS(C)(=O)=O)NCc1cc(F)ccc1Br.
What is the InChIKey of (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine?
The InChIKey is UGOPMYXSMUMRGC-SECBINFHSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-9(5-6-18(2,16)17)15-8-10-7-11(14)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine?
(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine has a molecular weight of 338.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 97102271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).