2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline

C13H19F2NO3S — CID 115620846

IUPAC2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO3S/c1-10(2)9-19-8-7-16-11-5-3-4-6-12(11)20(17,18)13(14)15/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyHGUWVTZUKMNTBP-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.77
Rot. Bonds8

About 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline

2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline (PubChem CID 115620846) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
PubChem CID115620846
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO3S/c1-10(2)9-19-8-7-16-11-5-3-4-6-12(11)20(17,18)13(14)15/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyHGUWVTZUKMNTBP-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
CID 115641037
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
2-[2-[2-(difluoromethylsulfonyl)anilino]ethoxy]acetamide
CID 106239402
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol
CID 103875676
2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451258
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-methyl-N-[2-[2-(2-methylpropoxy)ethoxy]ethyl]aniline
CID 106450230
2-[2-(difluoromethylsulfonyl)anilino]-N-ethylethanesulfonamide
CID 106337997
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 133298261

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline (CID 115620846) is 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline is CC(C)COCCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
The InChIKey is HGUWVTZUKMNTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-10(2)9-19-8-7-16-11-5-3-4-6-12(11)20(17,18)13(14)15/h3-6,10,13,16H,7-9H2,1-2H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline has a molecular weight of 307.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline is sourced from PubChem (CID 115620846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).