N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine

C8H14F3NS — CID 116615774

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine
SMILESC=CCC(C)NCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-4-7(2)12-5-6-13-8(9,10)11/h3,7,12H,1,4-6H2,2H3
InChIKeyLUMFKDHJOVSNPJ-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.79
Rot. Bonds6

About N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine

N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine (PubChem CID 116615774) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine
PubChem CID116615774
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine
SMILESC=CCC(C)NCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-4-7(2)12-5-6-13-8(9,10)11/h3,7,12H,1,4-6H2,2H3
InChIKeyLUMFKDHJOVSNPJ-UHFFFAOYSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-(2-prop-1-en-2-ylsulfanylethyl)propan-2-amine
CID 167080608
N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine
CID 104581858
1,1-difluoro-N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 106425391
3,3,3-trifluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427931
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-1-amine
CID 106429395
(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine
CID 116615771
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 116615772
N-[2-(trifluoromethylsulfanyl)ethyl]cyclopent-3-en-1-amine
CID 116615780
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine
CID 116615789
(7Z)-2,3-dimethyl-3,4,5,6-tetrahydro-2H-1,4-thiazocine
CID 68318449
N-ethyl-5-methylsulfanylpent-1-en-3-amine
CID 88563800
5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89229161

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine (CID 116615774) is N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine is C=CCC(C)NCCSC(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine?
The InChIKey is LUMFKDHJOVSNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-3-4-7(2)12-5-6-13-8(9,10)11/h3,7,12H,1,4-6H2,2H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine has a molecular weight of 213.27 g/mol, XLogP of 2.79, 6 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-4-en-2-amine is sourced from PubChem (CID 116615774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).