N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine

C12H17BrFNS — CID 115604418

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-9(16-2)5-6-15-8-10-3-4-12(14)11(13)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyXUVGAGAOEDCLAG-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.82
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115604418) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115604418
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-9(16-2)5-6-15-8-10-3-4-12(14)11(13)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyXUVGAGAOEDCLAG-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757568
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
N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604329
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine
CID 115604390
2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082274

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine (CID 115604418) is N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is XUVGAGAOEDCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-9(16-2)5-6-15-8-10-3-4-12(14)11(13)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 306.24 g/mol, XLogP of 3.82, 6 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]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115604418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).