[2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine

C11H15BrFNOS — CID 107537592

IUPAC[2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine
SMILESCOCCCSc1ccc(CN)c(Br)c1F
InChIInChI=1S/C11H15BrFNOS/c1-15-5-2-6-16-9-4-3-8(7-14)10(12)11(9)13/h3-4H,2,5-7,14H2,1H3
InChIKeyMNJXIGRCWCZNQG-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.18
Rot. Bonds6

About [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine

[2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine (PubChem CID 107537592) has the molecular formula C11H15BrFNOS and a molecular weight of 308.22 g/mol. Its IUPAC name is [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine
PubChem CID107537592
Molecular FormulaC11H15BrFNOS
Molecular Weight308.22 g/mol
Exact Mass307.00
IUPAC Name[2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine
SMILESCOCCCSc1ccc(CN)c(Br)c1F
InChIInChI=1S/C11H15BrFNOS/c1-15-5-2-6-16-9-4-3-8(7-14)10(12)11(9)13/h3-4H,2,5-7,14H2,1H3
InChIKeyMNJXIGRCWCZNQG-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine?
The IUPAC name of [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine (CID 107537592) is [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine?
The canonical SMILES for [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine is COCCCSc1ccc(CN)c(Br)c1F.
What is the InChIKey of [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine?
The InChIKey is MNJXIGRCWCZNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNOS/c1-15-5-2-6-16-9-4-3-8(7-14)10(12)11(9)13/h3-4H,2,5-7,14H2,1H3.
What are the key properties of [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine?
[2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine has a molecular weight of 308.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 107537592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).