1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine

C13H13BrFNS — CID 78971593

IUPAC1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CNCc1ccc(F)cc1Br
InChIInChI=1S/C13H13BrFNS/c1-9-4-5-17-13(9)8-16-7-10-2-3-11(15)6-12(10)14/h2-6,16H,7-8H2,1H3
InChIKeyKTQBILLPIDTJQZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.25
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine

1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine (PubChem CID 78971593) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
PubChem CID78971593
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CNCc1ccc(F)cc1Br
InChIInChI=1S/C13H13BrFNS/c1-9-4-5-17-13(9)8-16-7-10-2-3-11(15)6-12(10)14/h2-6,16H,7-8H2,1H3
InChIKeyKTQBILLPIDTJQZ-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 103698709
2-(2-bromo-4-fluorophenyl)-N-methyl-1-(3-methylthiophen-2-yl)ethanamine
CID 115843279
1-(2-bromo-4-fluorophenyl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28582593
1-(2,5-dimethylfuran-3-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 115627578
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
2-(2,5-difluorophenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63273329
1-(2-bromo-4-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62848282
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
N-[(2-bromo-4-fluorophenyl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107232978
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine (CID 78971593) is 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine is Cc1ccsc1CNCc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is KTQBILLPIDTJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-9-4-5-17-13(9)8-16-7-10-2-3-11(15)6-12(10)14/h2-6,16H,7-8H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 314.22 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 78971593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).