N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide

C12H18F2N2O2S — CID 106333003

IUPACN-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cccc(C(F)F)c1
InChIInChI=1S/C12H18F2N2O2S/c1-19(17,18)16-7-3-6-15-9-10-4-2-5-11(8-10)12(13)14/h2,4-5,8,12,15-16H,3,6-7,9H2,1H3
InChIKeyUPYJLLSTEQSSFW-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.65
Rot. Bonds8

About N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide

N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide (PubChem CID 106333003) has the molecular formula C12H18F2N2O2S and a molecular weight of 292.35 g/mol. Its IUPAC name is N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide
PubChem CID106333003
Molecular FormulaC12H18F2N2O2S
Molecular Weight292.35 g/mol
Exact Mass292.11
IUPAC NameN-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cccc(C(F)F)c1
InChIInChI=1S/C12H18F2N2O2S/c1-19(17,18)16-7-3-6-15-9-10-4-2-5-11(8-10)12(13)14/h2,4-5,8,12,15-16H,3,6-7,9H2,1H3
InChIKeyUPYJLLSTEQSSFW-UHFFFAOYSA-N
XLogP1.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
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-(difluoromethyl)phenyl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106007636
N-[[3-(difluoromethyl)phenyl]methyl]-3-(2-methylpropoxy)propan-1-amine
CID 115526053
N-[2-[[4-(difluoromethyl)phenyl]methylamino]ethyl]methanesulfonamide
CID 113328290
4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
CID 115526556
molecular hydrogen;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide
CID 142425737
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821
N-[[3-(difluoromethyl)phenyl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 115526450
N-[[3-(difluoromethyl)phenyl]methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 113328744
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 115525876
N-[[3-(difluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)ethanamine
CID 115526630
N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187455
N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide
CID 115686088

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide (CID 106333003) is N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cccc(C(F)F)c1.
What is the InChIKey of N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide?
The InChIKey is UPYJLLSTEQSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2S/c1-19(17,18)16-7-3-6-15-9-10-4-2-5-11(8-10)12(13)14/h2,4-5,8,12,15-16H,3,6-7,9H2,1H3.
What are the key properties of N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide?
N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide has a molecular weight of 292.35 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 106333003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).