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

C13H10BrF2NS — CID 107280490

IUPAC[2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C13H10BrF2NS/c14-11-5-9(2-1-8(11)7-17)18-10-3-4-12(15)13(16)6-10/h1-6H,7,17H2
InChIKeySORZWTLNQLXOFQ-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.34
Rot. Bonds3

About [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine

[2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine (PubChem CID 107280490) has the molecular formula C13H10BrF2NS and a molecular weight of 330.20 g/mol. Its IUPAC name is [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
PubChem CID107280490
Molecular FormulaC13H10BrF2NS
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name[2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C13H10BrF2NS/c14-11-5-9(2-1-8(11)7-17)18-10-3-4-12(15)13(16)6-10/h1-6H,7,17H2
InChIKeySORZWTLNQLXOFQ-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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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
The IUPAC name of [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine (CID 107280490) is [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine is NCc1ccc(Sc2ccc(F)c(F)c2)cc1Br.
What is the InChIKey of [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
The InChIKey is SORZWTLNQLXOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NS/c14-11-5-9(2-1-8(11)7-17)18-10-3-4-12(15)13(16)6-10/h1-6H,7,17H2.
What are the key properties of [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine?
[2-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 [2-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 107280490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).