N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine

C14H21F2NS — CID 107761796

IUPACN-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(SCCC(C)C)c(F)c1
InChIInChI=1S/C14H21F2NS/c1-4-17-9-11-7-12(15)14(13(16)8-11)18-6-5-10(2)3/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyGKVHTUFQQXGXDO-UHFFFAOYSA-N
MW273.39 g/mol
LogP4.21
Rot. Bonds7

About N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 107761796) has the molecular formula C14H21F2NS and a molecular weight of 273.39 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine
PubChem CID107761796
Molecular FormulaC14H21F2NS
Molecular Weight273.39 g/mol
Exact Mass273.14
IUPAC NameN-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(SCCC(C)C)c(F)c1
InChIInChI=1S/C14H21F2NS/c1-4-17-9-11-7-12(15)14(13(16)8-11)18-6-5-10(2)3/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyGKVHTUFQQXGXDO-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 54.21
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-methylbutylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine (CID 107761796) is N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cc(F)c(SCCC(C)C)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is GKVHTUFQQXGXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NS/c1-4-17-9-11-7-12(15)14(13(16)8-11)18-6-5-10(2)3/h7-8,10,17H,4-6,9H2,1-3H3.
What are the key properties of N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 273.39 g/mol, XLogP of 4.21, 7 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-methylbutylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 107761796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).