3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid

C10H13BrFNO2S — CID 143236318

IUPAC3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid
SMILESO=S(O)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFNO2S/c11-9-2-3-10(12)8(6-9)7-13-4-1-5-16(14)15/h2-3,6,13H,1,4-5,7H2,(H,14,15)
InChIKeyJUFMTHOWTNMPQI-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.29
Rot. Bonds6

About 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid

3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid (PubChem CID 143236318) has the molecular formula C10H13BrFNO2S and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid
PubChem CID143236318
Molecular FormulaC10H13BrFNO2S
Molecular Weight310.19 g/mol
Exact Mass308.98
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid
SMILESO=S(O)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFNO2S/c11-9-2-3-10(12)8(6-9)7-13-4-1-5-16(14)15/h2-3,6,13H,1,4-5,7H2,(H,14,15)
InChIKeyJUFMTHOWTNMPQI-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5-Bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine
CID 28419754
2-[(3-Fluorobenzyl)amino]ethanesulfonic Acid
CID 66553104
2-(Benzylamino)ethanesulfonic Acid
CID 13053017
N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 71906873
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 75434778
N-[(2-bromo-5-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 84592361
((5-Bromo-2-fluorophenyl)methyl)(ethyl)amine hydrochloride
CID 47002827
2-[(3-Bromobenzyl)amino]ethanesulfonic Acid
CID 66553109
(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidine
CID 129367461
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 71979168
2-[(5-Bromo-2-fluorophenyl)methyl-ethylamino]ethanesulfonamide
CID 72003278
N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide
CID 75431862

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid (CID 143236318) is 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid is O=S(O)CCCNCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid?
The InChIKey is JUFMTHOWTNMPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2S/c11-9-2-3-10(12)8(6-9)7-13-4-1-5-16(14)15/h2-3,6,13H,1,4-5,7H2,(H,14,15).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid?
3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid has a molecular weight of 310.19 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid is sourced from PubChem (CID 143236318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).