N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

C15H21F2NOS — CID 106496601

IUPACN-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(SCC2CCCO2)c(F)c1
InChIInChI=1S/C15H21F2NOS/c1-2-5-18-9-11-7-13(16)15(14(17)8-11)20-10-12-4-3-6-19-12/h7-8,12,18H,2-6,9-10H2,1H3
InChIKeyUBDZCYCQHWKBQA-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.74
Rot. Bonds7

About N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 106496601) has the molecular formula C15H21F2NOS and a molecular weight of 301.40 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID106496601
Molecular FormulaC15H21F2NOS
Molecular Weight301.40 g/mol
Exact Mass301.13
IUPAC NameN-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(SCC2CCCO2)c(F)c1
InChIInChI=1S/C15H21F2NOS/c1-2-5-18-9-11-7-13(16)15(14(17)8-11)20-10-12-4-3-6-19-12/h7-8,12,18H,2-6,9-10H2,1H3
InChIKeyUBDZCYCQHWKBQA-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 79882719
N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 106534270
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
N-[[2-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62756957
2-fluoro-4-[[2-(oxolan-2-yl)ethylamino]methyl]aniline
CID 55159271
N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63804379
N-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182506
2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]cyclohexan-1-ol
CID 79882722
2-[(3-fluorophenyl)methyl]-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 62550386
N-[[6-(oxolan-2-ylmethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 55058917

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (CID 106496601) is N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(SCC2CCCO2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is UBDZCYCQHWKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NOS/c1-2-5-18-9-11-7-13(16)15(14(17)8-11)20-10-12-4-3-6-19-12/h7-8,12,18H,2-6,9-10H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 301.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106496601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).