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

C6H9ClF3NS — CID 116615769

IUPAC2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCCSC(F)(F)F
InChIInChI=1S/C6H9ClF3NS/c1-5(7)4-11-2-3-12-6(8,9)10/h11H,1-4H2
InChIKeyHKLMCZMKMPIVFG-UHFFFAOYSA-N
MW219.66 g/mol
LogP2.58
Rot. Bonds5

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

2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (PubChem CID 116615769) has the molecular formula C6H9ClF3NS and a molecular weight of 219.66 g/mol. Its IUPAC name is 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
PubChem CID116615769
Molecular FormulaC6H9ClF3NS
Molecular Weight219.66 g/mol
Exact Mass219.01
IUPAC Name2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCCSC(F)(F)F
InChIInChI=1S/C6H9ClF3NS/c1-5(7)4-11-2-3-12-6(8,9)10/h11H,1-4H2
InChIKeyHKLMCZMKMPIVFG-UHFFFAOYSA-N
XLogP2.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.66
LogP ≤ 52.58
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
3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106438378
N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615241
2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60695410
2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 104668774
N-(2-chloroprop-2-enyl)-2-methylsulfanylpropan-1-amine
CID 116039735

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (CID 116615769) is 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is C=C(Cl)CNCCSC(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The InChIKey is HKLMCZMKMPIVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NS/c1-5(7)4-11-2-3-12-6(8,9)10/h11H,1-4H2.
What are the key properties of 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine has a molecular weight of 219.66 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 116615769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).