3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane

C9H17ClF3NOS — CID 142935927

IUPAC3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane
SMILESCC.NCCCS(=O)C/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C7H11ClF3NOS.C2H6/c8-6(7(9,10)11)2-5-14(13)4-1-3-12;1-2/h2H,1,3-5,12H2;1-2H3/b6-2-;
InChIKeyMSQXTVZLEHFLHQ-FHERWMFHSA-N
MW279.75 g/mol
LogP2.80
Rot. Bonds5

About 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane

3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane (PubChem CID 142935927) has the molecular formula C9H17ClF3NOS and a molecular weight of 279.75 g/mol. Its IUPAC name is 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane.

Molecular Properties

Compound Name3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane
PubChem CID142935927
Molecular FormulaC9H17ClF3NOS
Molecular Weight279.75 g/mol
Exact Mass279.07
IUPAC Name3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane
SMILESCC.NCCCS(=O)C/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C7H11ClF3NOS.C2H6/c8-6(7(9,10)11)2-5-14(13)4-1-3-12;1-2/h2H,1,3-5,12H2;1-2H3/b6-2-;
InChIKeyMSQXTVZLEHFLHQ-FHERWMFHSA-N
XLogP2.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfonylethanamine
CID 58684018
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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane?
The IUPAC name of 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane (CID 142935927) is 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane.
What is the SMILES notation for 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane?
The canonical SMILES for 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane is CC.NCCCS(=O)C/C=C(\Cl)C(F)(F)F.
What is the InChIKey of 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane?
The InChIKey is MSQXTVZLEHFLHQ-FHERWMFHSA-N. The full InChI is InChI=1S/C7H11ClF3NOS.C2H6/c8-6(7(9,10)11)2-5-14(13)4-1-3-12;1-2/h2H,1,3-5,12H2;1-2H3/b6-2-;.
What are the key properties of 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane?
3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane has a molecular weight of 279.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylpropan-1-amine;ethane is sourced from PubChem (CID 142935927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).