2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine

C9H10BrF2NOS — CID 106273380

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine
SMILESNCCS(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H10BrF2NOS/c10-7-1-2-8(11)6(9(7)12)5-15(14)4-3-13/h1-2H,3-5,13H2
InChIKeyMWTJOFJKVNOXFZ-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.93
Rot. Bonds4

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine

2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine (PubChem CID 106273380) has the molecular formula C9H10BrF2NOS and a molecular weight of 298.15 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine
PubChem CID106273380
Molecular FormulaC9H10BrF2NOS
Molecular Weight298.15 g/mol
Exact Mass296.96
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine
SMILESNCCS(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H10BrF2NOS/c10-7-1-2-8(11)6(9(7)12)5-15(14)4-3-13/h1-2H,3-5,13H2
InChIKeyMWTJOFJKVNOXFZ-UHFFFAOYSA-N
XLogP1.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
CID 106273387
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
CID 106273391
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 106273419
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine
CID 81186630
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)propan-1-ol
CID 106272227
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 106271309

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine (CID 106273380) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine is NCCS(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine?
The InChIKey is MWTJOFJKVNOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NOS/c10-7-1-2-8(11)6(9(7)12)5-15(14)4-3-13/h1-2H,3-5,13H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine?
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine has a molecular weight of 298.15 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine is sourced from PubChem (CID 106273380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).