N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

C12H16BrClFNS — CID 115615242

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccc(F)c(Br)c1.Cl
InChIInChI=1S/C12H15BrFNS.ClH/c1-2-6-16-7-5-15-9-10-3-4-12(14)11(13)8-10;/h2-4,8,15H,1,5-7,9H2;1H
InChIKeyBMJYSMROTBOUDE-UHFFFAOYSA-N
MW340.69 g/mol
LogP4.02
Rot. Bonds7

About N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (PubChem CID 115615242) has the molecular formula C12H16BrClFNS and a molecular weight of 340.69 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
PubChem CID115615242
Molecular FormulaC12H16BrClFNS
Molecular Weight340.69 g/mol
Exact Mass338.99
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccc(F)c(Br)c1.Cl
InChIInChI=1S/C12H15BrFNS.ClH/c1-2-6-16-7-5-15-9-10-3-4-12(14)11(13)8-10;/h2-4,8,15H,1,5-7,9H2;1H
InChIKeyBMJYSMROTBOUDE-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine
CID 103854477
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
CID 115615181
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (CID 115615242) is N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is C=CCSCCNCc1ccc(F)c(Br)c1.Cl.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The InChIKey is BMJYSMROTBOUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS.ClH/c1-2-6-16-7-5-15-9-10-3-4-12(14)11(13)8-10;/h2-4,8,15H,1,5-7,9H2;1H.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride has a molecular weight of 340.69 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 115615242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).