N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine

C16H16F3NS — CID 63804379

IUPACN-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(Sc2ccccc2F)c(F)c1
InChIInChI=1S/C16H16F3NS/c1-2-7-20-10-11-8-13(18)16(14(19)9-11)21-15-6-4-3-5-12(15)17/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyYOGLIEXUNFELGN-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.75
Rot. Bonds6

About N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63804379) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63804379
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC NameN-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(Sc2ccccc2F)c(F)c1
InChIInChI=1S/C16H16F3NS/c1-2-7-20-10-11-8-13(18)16(14(19)9-11)21-15-6-4-3-5-12(15)17/h3-6,8-9,20H,2,7,10H2,1H3
InChIKeyYOGLIEXUNFELGN-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.75
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

N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806640
N-[(3,5-difluoro-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 63814637
N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808636
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884
N-[[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159843
CID 171637673
CID 171637673
N-[[3,5-difluoro-4-(2-iodophenoxy)phenyl]methyl]propan-1-amine
CID 63550731
N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106496601
N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine
CID 63812673
N-[(3,5-difluoro-4-methylsulfanylphenyl)methyl]ethanamine
CID 63812832

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63804379) is N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(Sc2ccccc2F)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is YOGLIEXUNFELGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-2-7-20-10-11-8-13(18)16(14(19)9-11)21-15-6-4-3-5-12(15)17/h3-6,8-9,20H,2,7,10H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 311.37 g/mol, XLogP of 4.75, 6 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-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63804379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).