[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine

C12H17BrFNS — CID 107752093

IUPAC[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
SMILESCCC(C)CSc1ccc(CN)c(Br)c1F
InChIInChI=1S/C12H17BrFNS/c1-3-8(2)7-16-10-5-4-9(6-15)11(13)12(10)14/h4-5,8H,3,6-7,15H2,1-2H3
InChIKeyYKCQQFSCXDSCEW-UHFFFAOYSA-N
MW306.24 g/mol
LogP4.19
Rot. Bonds5

About [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine

[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine (PubChem CID 107752093) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
PubChem CID107752093
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC Name[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
SMILESCCC(C)CSc1ccc(CN)c(Br)c1F
InChIInChI=1S/C12H17BrFNS/c1-3-8(2)7-16-10-5-4-9(6-15)11(13)12(10)14/h4-5,8H,3,6-7,15H2,1-2H3
InChIKeyYKCQQFSCXDSCEW-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine 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

[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752055
[3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752081
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
CID 107537517
[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
CID 107532343
N-[[5-fluoro-2-(2-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761647
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 114893794
(2-bromo-3-fluoro-4-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 107537590
[2-bromo-4-(2,2-difluoroethoxy)-3-fluorophenyl]methanamine
CID 107532733
(4-bromo-2-ethylsulfanylphenyl)methanamine
CID 63805186
1-[5-fluoro-2-(2-methylbutylsulfanyl)phenyl]ethanone
CID 107750480

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine?
The IUPAC name of [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine (CID 107752093) is [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine?
The canonical SMILES for [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine is CCC(C)CSc1ccc(CN)c(Br)c1F.
What is the InChIKey of [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine?
The InChIKey is YKCQQFSCXDSCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-3-8(2)7-16-10-5-4-9(6-15)11(13)12(10)14/h4-5,8H,3,6-7,15H2,1-2H3.
What are the key properties of [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine?
[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine has a molecular weight of 306.24 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 107752093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).