1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C13H17BrFNS — CID 80528679

IUPAC1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2ccc(Br)cc2F)CCCS1
InChIInChI=1S/C13H17BrFNS/c1-13(5-2-6-17-13)9-16-8-10-3-4-11(14)7-12(10)15/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyNPLMQMOJDWHEFK-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80528679) has the molecular formula C13H17BrFNS and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80528679
Molecular FormulaC13H17BrFNS
Molecular Weight318.25 g/mol
Exact Mass317.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2ccc(Br)cc2F)CCCS1
InChIInChI=1S/C13H17BrFNS/c1-13(5-2-6-17-13)9-16-8-10-3-4-11(14)7-12(10)15/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyNPLMQMOJDWHEFK-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106263585
N-[(4-bromo-2-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765891
1-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65117845
1-(2,5-dimethoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80527898
2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
CID 80723443
1-(2-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528627
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
[1-[(4-bromo-2-fluorophenyl)methylamino]cyclobutyl]methanol
CID 115733345
1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151955
2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80723257
1-(1-benzofuran-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80723834
1-(5-ethylthiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528559

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80528679) is 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCc2ccc(Br)cc2F)CCCS1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is NPLMQMOJDWHEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNS/c1-13(5-2-6-17-13)9-16-8-10-3-4-11(14)7-12(10)15/h3-4,7,16H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 318.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80528679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).