N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

C11H15F2NO2S — CID 54906046

IUPACN-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NO2S/c1-17(15,16)6-2-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyQAVCUKBYPSCQAG-UHFFFAOYSA-N
MW263.31 g/mol
LogP1.49
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54906046) has the molecular formula C11H15F2NO2S and a molecular weight of 263.31 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54906046
Molecular FormulaC11H15F2NO2S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1ccc(F)c(F)c1
InChIInChI=1S/C11H15F2NO2S/c1-17(15,16)6-2-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyQAVCUKBYPSCQAG-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.49
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-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N-[2-[(3,4-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731622
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
2-fluoro-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 107685628
3-methylsulfonyl-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 54905759
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694198
N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750973

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (CID 54906046) is N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is QAVCUKBYPSCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2S/c1-17(15,16)6-2-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 263.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54906046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).