N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine

C16H17F2NS — CID 63812673

IUPACN-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Sc2cccc(C)c2)c(F)c1
InChIInChI=1S/C16H17F2NS/c1-3-19-10-12-8-14(17)16(15(18)9-12)20-13-6-4-5-11(2)7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyGBSPTMNLGQJINK-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.53
Rot. Bonds5

About N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine (PubChem CID 63812673) has the molecular formula C16H17F2NS and a molecular weight of 293.38 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine
PubChem CID63812673
Molecular FormulaC16H17F2NS
Molecular Weight293.38 g/mol
Exact Mass293.10
IUPAC NameN-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Sc2cccc(C)c2)c(F)c1
InChIInChI=1S/C16H17F2NS/c1-3-19-10-12-8-14(17)16(15(18)9-12)20-13-6-4-5-11(2)7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyGBSPTMNLGQJINK-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine (CID 63812673) is N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine is CCNCc1cc(F)c(Sc2cccc(C)c2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is GBSPTMNLGQJINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NS/c1-3-19-10-12-8-14(17)16(15(18)9-12)20-13-6-4-5-11(2)7-13/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 293.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 63812673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).