N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine

C8H12F3NS — CID 116643936

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNCCSC(F)(F)F
InChIInChI=1S/C8H12F3NS/c1-2-3-4-5-12-6-7-13-8(9,10)11/h12H,4-7H2,1H3
InChIKeyFCLKCRISMRJNRG-UHFFFAOYSA-N
MW211.25 g/mol
LogP2.24
Rot. Bonds5

About N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine

N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine (PubChem CID 116643936) has the molecular formula C8H12F3NS and a molecular weight of 211.25 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine
PubChem CID116643936
Molecular FormulaC8H12F3NS
Molecular Weight211.25 g/mol
Exact Mass211.06
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNCCSC(F)(F)F
InChIInChI=1S/C8H12F3NS/c1-2-3-4-5-12-6-7-13-8(9,10)11/h12H,4-7H2,1H3
InChIKeyFCLKCRISMRJNRG-UHFFFAOYSA-N
XLogP2.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3,3-trifluoropropyl)pent-3-yn-1-amine
CID 104806864
N-(2-ethylsulfanylethyl)pent-3-yn-1-amine
CID 116643789
N-but-3-ynylpent-3-yn-1-amine
CID 104806965
N',N'-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
CID 116615333
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 114616982
2-pyrrolidin-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615541
2-(1,1,2,2,2-pentafluoroethylsulfanyl)-N-[2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethyl]ethanamine
CID 75406367
N-methoxy-2-(trifluoromethylsulfanyl)ethanamine
CID 116615600
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
CID 116615682
methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 106429028
N'-hydroxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
CID 106429226
3-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 106010724

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine (CID 116643936) is N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine is CC#CCCNCCSC(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine?
The InChIKey is FCLKCRISMRJNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NS/c1-2-3-4-5-12-6-7-13-8(9,10)11/h12H,4-7H2,1H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine has a molecular weight of 211.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-yn-1-amine is sourced from PubChem (CID 116643936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).