2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine

C13H19F3N2O2S — CID 115306206

IUPAC2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O2S/c1-3-12(17,4-2)9-18-10-5-7-11(8-6-10)21(19,20)13(14,15)16/h5-8,18H,3-4,9,17H2,1-2H3
InChIKeyGXCXHHGCPCKFKA-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.91
Rot. Bonds6

About 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine

2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine (PubChem CID 115306206) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
PubChem CID115306206
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O2S/c1-3-12(17,4-2)9-18-10-5-7-11(8-6-10)21(19,20)13(14,15)16/h5-8,18H,3-4,9,17H2,1-2H3
InChIKeyGXCXHHGCPCKFKA-UHFFFAOYSA-N
XLogP2.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine (CID 115306206) is 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine is CCC(N)(CC)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine?
The InChIKey is GXCXHHGCPCKFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-3-12(17,4-2)9-18-10-5-7-11(8-6-10)21(19,20)13(14,15)16/h5-8,18H,3-4,9,17H2,1-2H3.
What are the key properties of 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine?
2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine has a molecular weight of 324.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine is sourced from PubChem (CID 115306206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).