N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine

C10H13BrFNS — CID 60658246

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFNS/c1-14-5-4-13-7-8-2-3-10(12)9(11)6-8/h2-3,6,13H,4-5,7H2,1H3
InChIKeyCKPRBMPEDSRQTE-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.04
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine

N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 60658246) has the molecular formula C10H13BrFNS and a molecular weight of 278.19 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
PubChem CID60658246
Molecular FormulaC10H13BrFNS
Molecular Weight278.19 g/mol
Exact Mass276.99
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFNS/c1-14-5-4-13-7-8-2-3-10(12)9(11)6-8/h2-3,6,13H,4-5,7H2,1H3
InChIKeyCKPRBMPEDSRQTE-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658373
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
1-(3-bromo-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105111701
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine (CID 60658246) is N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is CKPRBMPEDSRQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNS/c1-14-5-4-13-7-8-2-3-10(12)9(11)6-8/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine?
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 278.19 g/mol, XLogP of 3.04, 5 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-methylsulfanylethanamine is sourced from PubChem (CID 60658246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).