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

C6H9ClF3NS — CID 106429282

IUPAC(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESFC(F)(F)SCCNC/C=C/Cl
InChIInChI=1S/C6H9ClF3NS/c7-2-1-3-11-4-5-12-6(8,9)10/h1-2,11H,3-5H2/b2-1+
InChIKeyNZYGIKWTGHNLPN-OWOJBTEDSA-N
MW219.66 g/mol
LogP2.58
Rot. Bonds5

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

(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (PubChem CID 106429282) has the molecular formula C6H9ClF3NS and a molecular weight of 219.66 g/mol. Its IUPAC name is (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
PubChem CID106429282
Molecular FormulaC6H9ClF3NS
Molecular Weight219.66 g/mol
Exact Mass219.01
IUPAC Name(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
SMILESFC(F)(F)SCCNC/C=C/Cl
InChIInChI=1S/C6H9ClF3NS/c7-2-1-3-11-4-5-12-6(8,9)10/h1-2,11H,3-5H2/b2-1+
InChIKeyNZYGIKWTGHNLPN-OWOJBTEDSA-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
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-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615769
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 81430699
(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427788
(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 107899956
N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine
CID 107899957
N-[(E)-3-chloroprop-2-enyl]-2-methylsulfanylpropan-1-amine
CID 107900318

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine (CID 106429282) is (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is FC(F)(F)SCCNC/C=C/Cl.
What is the InChIKey of (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
The InChIKey is NZYGIKWTGHNLPN-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H9ClF3NS/c7-2-1-3-11-4-5-12-6(8,9)10/h1-2,11H,3-5H2/b2-1+.
What are the key properties of (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine?
(E)-3-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 (E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 106429282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).