1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine

C14H12BrF2NS — CID 63809929

IUPAC1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C14H12BrF2NS/c1-18-8-9-2-3-10(15)6-14(9)19-13-5-4-11(16)7-12(13)17/h2-7,18H,8H2,1H3
InChIKeyVDFVTIWTBVVEPJ-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.60
Rot. Bonds4

About 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine

1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine (PubChem CID 63809929) has the molecular formula C14H12BrF2NS and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
PubChem CID63809929
Molecular FormulaC14H12BrF2NS
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C14H12BrF2NS/c1-18-8-9-2-3-10(15)6-14(9)19-13-5-4-11(16)7-12(13)17/h2-7,18H,8H2,1H3
InChIKeyVDFVTIWTBVVEPJ-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-{2-[(4-bromophenyl)sulfanyl]benzyl}-N,N-dimethylamine
CID 826530
Benzenemethanamine, 2-((3-bromophenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3071802
N-{2-[(2-bromophenyl)sulfanyl]benzyl}-N,N-dimethylamine
CID 826532
4-[2-(4-Bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine
CID 69151782
(4-Bromo-2-fluoro-6-methylsulfanylphenyl)methanamine
CID 138527017
(4-Bromo-3-fluoro-2-methylsulfinylphenyl)methanamine
CID 176659918
(4-Bromo-3-fluoro-2-methylsulfanylphenyl)methanamine
CID 176660229
1-[2-(3-bromophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 2794184
[2-(2-Fluorophenyl)sulfanylphenyl]methyl-dimethylazanium
CID 6947788
1-[2-(4-bromo-2-fluorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 10359881
1-[2-(2-Bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 43167508
N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43221343

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine (CID 63809929) is 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine is CNCc1ccc(Br)cc1Sc1ccc(F)cc1F.
What is the InChIKey of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine?
The InChIKey is VDFVTIWTBVVEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NS/c1-18-8-9-2-3-10(15)6-14(9)19-13-5-4-11(16)7-12(13)17/h2-7,18H,8H2,1H3.
What are the key properties of 1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine?
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine has a molecular weight of 344.22 g/mol, XLogP of 4.60, 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-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine is sourced from PubChem (CID 63809929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).