N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

C17H19BrFNS — CID 63805270

IUPACN-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1Sc1ccc(F)cc1
InChIInChI=1S/C17H19BrFNS/c1-12(2)10-20-11-13-3-4-14(18)9-17(13)21-16-7-5-15(19)6-8-16/h3-9,12,20H,10-11H2,1-2H3
InChIKeyAIYXGSVXKQQWAO-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.49
Rot. Bonds6

About N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63805270) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63805270
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC NameN-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1Sc1ccc(F)cc1
InChIInChI=1S/C17H19BrFNS/c1-12(2)10-20-11-13-3-4-14(18)9-17(13)21-16-7-5-15(19)6-8-16/h3-9,12,20H,10-11H2,1-2H3
InChIKeyAIYXGSVXKQQWAO-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 63805270) is N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Br)cc1Sc1ccc(F)cc1.
What is the InChIKey of N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is AIYXGSVXKQQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-12(2)10-20-11-13-3-4-14(18)9-17(13)21-16-7-5-15(19)6-8-16/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 368.32 g/mol, XLogP of 5.49, 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-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63805270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).