N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine

C16H16BrF2NS — CID 63807464

IUPACN-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C16H16BrF2NS/c1-2-7-20-10-11-3-4-12(17)8-16(11)21-15-6-5-13(18)9-14(15)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyZBIKXNXNEADDKX-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.38
Rot. Bonds6

About N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63807464) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63807464
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC NameN-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1ccc(F)cc1F
InChIInChI=1S/C16H16BrF2NS/c1-2-7-20-10-11-3-4-12(17)8-16(11)21-15-6-5-13(18)9-14(15)19/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyZBIKXNXNEADDKX-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.38
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

1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63809929
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63805089
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
CID 102926129
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63807464) is N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Sc1ccc(F)cc1F.
What is the InChIKey of N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is ZBIKXNXNEADDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c1-2-7-20-10-11-3-4-12(17)8-16(11)21-15-6-5-13(18)9-14(15)19/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 372.28 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63807464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).