2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine

C9H19F3N2S — CID 106427205

IUPAC2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
SMILESCC(C)C(CN)CNCCSC(F)(F)F
InChIInChI=1S/C9H19F3N2S/c1-7(2)8(5-13)6-14-3-4-15-9(10,11)12/h7-8,14H,3-6,13H2,1-2H3
InChIKeyVEMTURCEQRMZHW-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.06
Rot. Bonds7

About 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine

2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine (PubChem CID 106427205) has the molecular formula C9H19F3N2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
PubChem CID106427205
Molecular FormulaC9H19F3N2S
Molecular Weight244.33 g/mol
Exact Mass244.12
IUPAC Name2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
SMILESCC(C)C(CN)CNCCSC(F)(F)F
InChIInChI=1S/C9H19F3N2S/c1-7(2)8(5-13)6-14-3-4-15-9(10,11)12/h7-8,14H,3-6,13H2,1-2H3
InChIKeyVEMTURCEQRMZHW-UHFFFAOYSA-N
XLogP2.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-but-3-enyl-2-propan-2-ylpropane-1,3-diamine
CID 107442722
3-[[2-(aminomethyl)-3-methylbutyl]amino]propanamide
CID 107441377
N'-[2-(diethylamino)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441031
3-methyl-N-(2-methylpropyl)-5-(trifluoromethylsulfanyl)pentan-1-amine
CID 116628142
3-[[2-(aminomethyl)-3-methylbutyl]amino]-N,N-dimethylpropanamide
CID 107441879
2-propan-2-yl-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diamine
CID 107441168
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 116615651
1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
CID 107859179
2-propan-2-yl-N'-prop-2-enylpropane-1,3-diamine
CID 107440897
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 114616982
propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
CID 106429252
2-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-2-ethylbutan-1-ol
CID 106252088

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The IUPAC name of 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine (CID 106427205) is 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The canonical SMILES for 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine is CC(C)C(CN)CNCCSC(F)(F)F.
What is the InChIKey of 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The InChIKey is VEMTURCEQRMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2S/c1-7(2)8(5-13)6-14-3-4-15-9(10,11)12/h7-8,14H,3-6,13H2,1-2H3.
What are the key properties of 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine has a molecular weight of 244.33 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N'-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 106427205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).