3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine

C7H11ClF3NS — CID 106438378

IUPAC3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESCC(=CCl)CNCCSC(F)(F)F
InChIInChI=1S/C7H11ClF3NS/c1-6(4-8)5-12-2-3-13-7(9,10)11/h4,12H,2-3,5H2,1H3
InChIKeyINTMEJLNVOCMPQ-UHFFFAOYSA-N
MW233.69 g/mol
LogP2.97
Rot. Bonds5

About 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine

3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (PubChem CID 106438378) has the molecular formula C7H11ClF3NS and a molecular weight of 233.69 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
PubChem CID106438378
Molecular FormulaC7H11ClF3NS
Molecular Weight233.69 g/mol
Exact Mass233.03
IUPAC Name3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESCC(=CCl)CNCCSC(F)(F)F
InChIInChI=1S/C7H11ClF3NS/c1-6(4-8)5-12-2-3-13-7(9,10)11/h4,12H,2-3,5H2,1H3
InChIKeyINTMEJLNVOCMPQ-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 52.97
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

2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106429247
(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
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 114616982
2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615769
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
3-chloro-2-methyl-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 106438078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (CID 106438378) is 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is CC(=CCl)CNCCSC(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The InChIKey is INTMEJLNVOCMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NS/c1-6(4-8)5-12-2-3-13-7(9,10)11/h4,12H,2-3,5H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine has a molecular weight of 233.69 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 106438378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).