3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine

C13H19F2NO3S — CID 62347602

IUPAC3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H19F2NO3S/c1-10(2)16-8-3-9-19-11-4-6-12(7-5-11)20(17,18)13(14)15/h4-7,10,13,16H,3,8-9H2,1-2H3
InChIKeyBVUAJPCVNLQKGO-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.45
Rot. Bonds8

About 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine

3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 62347602) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine
PubChem CID62347602
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H19F2NO3S/c1-10(2)16-8-3-9-19-11-4-6-12(7-5-11)20(17,18)13(14)15/h4-7,10,13,16H,3,8-9H2,1-2H3
InChIKeyBVUAJPCVNLQKGO-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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

Mesdopetam
CID 70980485
(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine
CID 42624286
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propan-2-ylbenzenesulfonamide
CID 72190804
(E)-3-fluoro-2-((4-((3-methoxy-2-(methoxymethyl)propyl)sulfonyl) phenoxy)methyl)prop-2-en-1-amine
CID 156340044
(E)-3-fluoro-2-((4-(((2-methoxyethoxy)methyl)sulfonyl) phenoxy)methyl)prop-2-en-1-amine
CID 156340045
(E)-3-fluoro-2-((4-((methoxymethyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156362714
(E)-2-((4-((((1,3-dimethoxypropan-2-yl)oxy)methyl)sulfonyl)phenoxy) methyl)-3-fluoroprop-2-en-1-amine
CID 156362895
1-(2-Aminoethoxy)-4-methanesulfonylbenzene
CID 43806902
Ethylamine, 2-(4-methoxyphenylsulfonyl)-N-methyl-, hydrochloride
CID 49337
2-(4-Methoxybenzene-1-sulfonyl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
CID 49341
Benzenesulfonamide, N-(3-diethylaminopropyl)-p-ethoxy-
CID 208531
Butylamine, N-(2-(4-methoxyphenylsulfonyl)ethyl)-, hydrochloride
CID 3050835

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine (CID 62347602) is 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine is CC(C)NCCCOc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is BVUAJPCVNLQKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-10(2)16-8-3-9-19-11-4-6-12(7-5-11)20(17,18)13(14)15/h4-7,10,13,16H,3,8-9H2,1-2H3.
What are the key properties of 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine?
3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 307.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62347602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).