N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine

C16H16BrF2NS — CID 63808869

IUPACN-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C16H16BrF2NS/c1-10(2)20-9-11-7-14(18)16(15(19)8-11)21-13-5-3-12(17)4-6-13/h3-8,10,20H,9H2,1-2H3
InChIKeyAYAQAPMDTVFGMO-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.38
Rot. Bonds5

About N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine

N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine (PubChem CID 63808869) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine
PubChem CID63808869
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC NameN-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C16H16BrF2NS/c1-10(2)20-9-11-7-14(18)16(15(19)8-11)21-13-5-3-12(17)4-6-13/h3-8,10,20H,9H2,1-2H3
InChIKeyAYAQAPMDTVFGMO-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine (CID 63808869) is N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine is CC(C)NCc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine?
The InChIKey is AYAQAPMDTVFGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c1-10(2)20-9-11-7-14(18)16(15(19)8-11)21-13-5-3-12(17)4-6-13/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine?
N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine has a molecular weight of 372.28 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 63808869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).