3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine

C13H19F2NO2S — CID 63199560

IUPAC3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO2S/c1-4-16-10(3)9(2)11-7-5-6-8-12(11)19(17,18)13(14)15/h5-10,13,16H,4H2,1-3H3
InChIKeyJTEVBDLNMMVSPK-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.78
Rot. Bonds6

About 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine

3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine (PubChem CID 63199560) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine
PubChem CID63199560
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC Name3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO2S/c1-4-16-10(3)9(2)11-7-5-6-8-12(11)19(17,18)13(14)15/h5-10,13,16H,4H2,1-3H3
InChIKeyJTEVBDLNMMVSPK-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine (CID 63199560) is 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine is CCNC(C)C(C)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine?
The InChIKey is JTEVBDLNMMVSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-4-16-10(3)9(2)11-7-5-6-8-12(11)19(17,18)13(14)15/h5-10,13,16H,4H2,1-3H3.
What are the key properties of 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine?
3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine has a molecular weight of 291.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine is sourced from PubChem (CID 63199560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).