2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine

C6H9ClF3NO2S — CID 58684018

IUPAC2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine
SMILESNCCS(=O)(=O)C/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NO2S/c7-5(6(8,9)10)1-3-14(12,13)4-2-11/h1H,2-4,11H2/b5-1-
InChIKeyGRFKHPCXWYUMNU-KTAJNNJTSA-N
MW251.66 g/mol
LogP1.04
Rot. Bonds4

About 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine

2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine (PubChem CID 58684018) has the molecular formula C6H9ClF3NO2S and a molecular weight of 251.66 g/mol. Its IUPAC name is 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine.

Molecular Properties

Compound Name2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine
PubChem CID58684018
Molecular FormulaC6H9ClF3NO2S
Molecular Weight251.66 g/mol
Exact Mass251.00
IUPAC Name2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine
SMILESNCCS(=O)(=O)C/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NO2S/c7-5(6(8,9)10)1-3-14(12,13)4-2-11/h1H,2-4,11H2/b5-1-
InChIKeyGRFKHPCXWYUMNU-KTAJNNJTSA-N
XLogP1.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine
CID 58684166
3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylpropan-1-amine
CID 58684188
2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine
CID 58684409
2-(3-Chloro-4,4,4-trifluorobut-2-enyl)sulfonylethanamine
CID 72390897
3-(3-Chloro-4,4,4-trifluorobut-2-enyl)sulfonylpropan-1-amine
CID 72390981
3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane
CID 142935927
3-[(Z)-3-chlorobut-2-enyl]sulfonylpropan-1-amine
CID 58684384
2-[(Z)-3-chlorobut-2-enyl]sulfonylethanamine
CID 58684824
3-(3-Chlorobut-2-enylsulfonyl)propan-1-amine
CID 72391075
2-(3-Chlorobut-2-enylsulfonyl)ethanamine
CID 72391299

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine?
The IUPAC name of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine (CID 58684018) is 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine.
What is the SMILES notation for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine?
The canonical SMILES for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine is NCCS(=O)(=O)C/C=C(\Cl)C(F)(F)F.
What is the InChIKey of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine?
The InChIKey is GRFKHPCXWYUMNU-KTAJNNJTSA-N. The full InChI is InChI=1S/C6H9ClF3NO2S/c7-5(6(8,9)10)1-3-14(12,13)4-2-11/h1H,2-4,11H2/b5-1-.
What are the key properties of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine?
2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine has a molecular weight of 251.66 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine is sourced from PubChem (CID 58684018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).