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

C10H21F3N2S — CID 106045913

IUPACN'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
SMILESCC(C)N(C)CCCNCCSC(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-9(2)15(3)7-4-5-14-6-8-16-10(11,12)13/h9,14H,4-8H2,1-3H3
InChIKeyBEORYYBVHWSWDG-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.56
Rot. Bonds8

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

N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine (PubChem CID 106045913) has the molecular formula C10H21F3N2S and a molecular weight of 258.35 g/mol. Its IUPAC name is N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
PubChem CID106045913
Molecular FormulaC10H21F3N2S
Molecular Weight258.35 g/mol
Exact Mass258.14
IUPAC NameN'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
SMILESCC(C)N(C)CCCNCCSC(F)(F)F
InChIInChI=1S/C10H21F3N2S/c1-9(2)15(3)7-4-5-14-6-8-16-10(11,12)13/h9,14H,4-8H2,1-3H3
InChIKeyBEORYYBVHWSWDG-UHFFFAOYSA-N
XLogP2.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine (CID 106045913) is N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine is CC(C)N(C)CCCNCCSC(F)(F)F.
What is the InChIKey of N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The InChIKey is BEORYYBVHWSWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N2S/c1-9(2)15(3)7-4-5-14-6-8-16-10(11,12)13/h9,14H,4-8H2,1-3H3.
What are the key properties of N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine has a molecular weight of 258.35 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 106045913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).