1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine

C15H14BrF2NS — CID 63531848

IUPAC1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C15H14BrF2NS/c1-9(19-2)10-3-6-15(12(16)7-10)20-11-4-5-13(17)14(18)8-11/h3-9,19H,1-2H3
InChIKeyQSHJWFCBCHZLQQ-UHFFFAOYSA-N
MW358.25 g/mol
LogP5.16
Rot. Bonds4

About 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine

1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 63531848) has the molecular formula C15H14BrF2NS and a molecular weight of 358.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
PubChem CID63531848
Molecular FormulaC15H14BrF2NS
Molecular Weight358.25 g/mol
Exact Mass357.00
IUPAC Name1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C15H14BrF2NS/c1-9(19-2)10-3-6-15(12(16)7-10)20-11-4-5-13(17)14(18)8-11/h3-9,19H,1-2H3
InChIKeyQSHJWFCBCHZLQQ-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.25
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
CID 63534064
[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
CID 82809947
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290
1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 62912787
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 113431740
1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine
CID 82954533
1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 63533351
1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
CID 60884307
1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine
CID 129130089
1-[4-(3,4-difluorophenoxy)phenyl]-N-methylethanamine
CID 43554825
N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63533344

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine (CID 63531848) is 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2ccc(F)c(F)c2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is QSHJWFCBCHZLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NS/c1-9(19-2)10-3-6-15(12(16)7-10)20-11-4-5-13(17)14(18)8-11/h3-9,19H,1-2H3.
What are the key properties of 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 358.25 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 63531848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).