[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine

C13H10BrF2NS — CID 82809947

IUPAC[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C13H10BrF2NS/c14-10-5-8(7-17)1-4-13(10)18-9-2-3-11(15)12(16)6-9/h1-6H,7,17H2
InChIKeyNNYDBLWHEHFLQB-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.34
Rot. Bonds3

About [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine

[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine (PubChem CID 82809947) has the molecular formula C13H10BrF2NS and a molecular weight of 330.20 g/mol. Its IUPAC name is [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
PubChem CID82809947
Molecular FormulaC13H10BrF2NS
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C13H10BrF2NS/c14-10-5-8(7-17)1-4-13(10)18-9-2-3-11(15)12(16)6-9/h1-6H,7,17H2
InChIKeyNNYDBLWHEHFLQB-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine
CID 82809728
[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 43657614
[2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
CID 107280490
1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 63531848
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
[4-(3-chlorophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 62647190
(3-bromo-4-ethylsulfanylphenyl)methanamine
CID 82810180
[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 43657658
[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 114062105
[3-fluoro-4-(3-methylphenyl)sulfanylphenyl]methanamine
CID 61245088
[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 63089190
[6-(3,4-difluorophenyl)sulfanyl-5-methyl-3-pyridinyl]methanamine
CID 80640130

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
The IUPAC name of [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine (CID 82809947) is [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine is NCc1ccc(Sc2ccc(F)c(F)c2)c(Br)c1.
What is the InChIKey of [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
The InChIKey is NNYDBLWHEHFLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NS/c14-10-5-8(7-17)1-4-13(10)18-9-2-3-11(15)12(16)6-9/h1-6H,7,17H2.
What are the key properties of [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine has a molecular weight of 330.20 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 82809947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).