1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine

C12H15BrFNS — CID 105167402

IUPAC1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
SMILESCNC(c1cc(Br)ccc1F)C1CCSC1
InChIInChI=1S/C12H15BrFNS/c1-15-12(8-4-5-16-7-8)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyVDVYGCLNXXJNDX-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.60
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine

1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine (PubChem CID 105167402) has the molecular formula C12H15BrFNS and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
PubChem CID105167402
Molecular FormulaC12H15BrFNS
Molecular Weight304.23 g/mol
Exact Mass303.01
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
SMILESCNC(c1cc(Br)ccc1F)C1CCSC1
InChIInChI=1S/C12H15BrFNS/c1-15-12(8-4-5-16-7-8)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyVDVYGCLNXXJNDX-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105143702
1-(5-bromo-2-fluorophenyl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
CID 114894811
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 115998070
1-(2,6-difluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105149389
[(5-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]hydrazine
CID 105249350
1-(5-bromo-2-fluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 105011902
1-cyclopropyl-1-(2-fluoro-5-methylphenyl)-N-methylmethanamine
CID 62791210
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine
CID 102757902
1-(3,4-dimethylphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105140321
1-(2-methoxyphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105499558
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 63415562
4-[(2,5-difluorophenyl)-(methylamino)methyl]cyclohexan-1-ol
CID 116957012

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine (CID 105167402) is 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine is CNC(c1cc(Br)ccc1F)C1CCSC1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine?
The InChIKey is VDVYGCLNXXJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS/c1-15-12(8-4-5-16-7-8)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine?
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine has a molecular weight of 304.23 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 105167402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).