1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine

C11H23F3N2S — CID 116615474

IUPAC1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCCSC(F)(F)F
InChIInChI=1S/C11H23F3N2S/c1-9(2)7-10(8-16(3)4)15-5-6-17-11(12,13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyFRXXNHHCTBLDCV-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.81
Rot. Bonds8

About 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine

1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine (PubChem CID 116615474) has the molecular formula C11H23F3N2S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine
PubChem CID116615474
Molecular FormulaC11H23F3N2S
Molecular Weight272.38 g/mol
Exact Mass272.15
IUPAC Name1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCCSC(F)(F)F
InChIInChI=1S/C11H23F3N2S/c1-9(2)7-10(8-16(3)4)15-5-6-17-11(12,13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyFRXXNHHCTBLDCV-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.81
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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Related Compounds

N-methyl-1-(1-methylsulfanylpropan-2-yl)-5-(trifluoromethyl)piperidin-3-amine
CID 134514969
3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
CID 146254139
1-N,1-N,4-trimethyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
CID 61511384
2-N-(2,2-difluoroethyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 61511610
N-(4-methylpentyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62555799
1-N,1-N,4-trimethyl-2-N-(3,3,3-trifluoropropyl)pentane-1,2-diamine
CID 64554804
1-(4-Methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)piperidine
CID 82760328
1-N-(1,1-difluoropropan-2-yl)-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 102868155
2-N-(1,1-difluoropropan-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 102869041
5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
CID 103088956
2-N-(2,2-difluoroethyl)-5-methylsulfanylpentane-1,2-diamine
CID 103089016
[4-Methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methanamine
CID 103441948

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine?
The IUPAC name of 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine (CID 116615474) is 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine?
The canonical SMILES for 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine is CC(C)CC(CN(C)C)NCCSC(F)(F)F.
What is the InChIKey of 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine?
The InChIKey is FRXXNHHCTBLDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N2S/c1-9(2)7-10(8-16(3)4)15-5-6-17-11(12,13)14/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine?
1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine has a molecular weight of 272.38 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pentane-1,2-diamine is sourced from PubChem (CID 116615474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).