3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine

C12H17F3N2O2S — CID 63225381

IUPAC3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine
SMILESCC(CCN)N(C)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-9(7-8-16)17(2)10-5-3-4-6-11(10)20(18,19)12(13,14)15/h3-6,9H,7-8,16H2,1-2H3
InChIKeyQVHXKUSSUQGSBF-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.15
Rot. Bonds5

About 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine

3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine (PubChem CID 63225381) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine
PubChem CID63225381
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine
SMILESCC(CCN)N(C)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-9(7-8-16)17(2)10-5-3-4-6-11(10)20(18,19)12(13,14)15/h3-6,9H,7-8,16H2,1-2H3
InChIKeyQVHXKUSSUQGSBF-UHFFFAOYSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine (CID 63225381) is 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine is CC(CCN)N(C)c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine?
The InChIKey is QVHXKUSSUQGSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-9(7-8-16)17(2)10-5-3-4-6-11(10)20(18,19)12(13,14)15/h3-6,9H,7-8,16H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine?
3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine has a molecular weight of 310.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[2-(trifluoromethylsulfonyl)phenyl]butane-1,3-diamine is sourced from PubChem (CID 63225381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).