2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine

C6H8Cl2F3NS — CID 106429247

IUPAC2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESFC(F)(F)SCCNCC(Cl)=CCl
InChIInChI=1S/C6H8Cl2F3NS/c7-3-5(8)4-12-1-2-13-6(9,10)11/h3,12H,1-2,4H2
InChIKeyPDJFRLHDIDJASY-UHFFFAOYSA-N
MW254.10 g/mol
LogP3.15
Rot. Bonds5

About 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine

2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (PubChem CID 106429247) has the molecular formula C6H8Cl2F3NS and a molecular weight of 254.10 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
PubChem CID106429247
Molecular FormulaC6H8Cl2F3NS
Molecular Weight254.10 g/mol
Exact Mass252.97
IUPAC Name2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESFC(F)(F)SCCNCC(Cl)=CCl
InChIInChI=1S/C6H8Cl2F3NS/c7-3-5(8)4-12-1-2-13-6(9,10)11/h3,12H,1-2,4H2
InChIKeyPDJFRLHDIDJASY-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429263
(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106429282
3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106438378
2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615769
2,3-dichloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 79168224
2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 79168225
2,3-dichloro-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 104861423

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (CID 106429247) is 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is FC(F)(F)SCCNCC(Cl)=CCl.
What is the InChIKey of 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The InChIKey is PDJFRLHDIDJASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2F3NS/c7-3-5(8)4-12-1-2-13-6(9,10)11/h3,12H,1-2,4H2.
What are the key properties of 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine has a molecular weight of 254.10 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 106429247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).