3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide

C9H13F2NO — CID 123599480

IUPAC3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide
SMILESC=CCNC(=O)C(=C(C)F)C(C)F
InChIInChI=1S/C9H13F2NO/c1-4-5-12-9(13)8(6(2)10)7(3)11/h4,6H,1,5H2,2-3H3,(H,12,13)
InChIKeyDLATWHSSULNNRY-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.89
Rot. Bonds4

About 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide

3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide (PubChem CID 123599480) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide.

Molecular Properties

Compound Name3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide
PubChem CID123599480
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide
SMILESC=CCNC(=O)C(=C(C)F)C(C)F
InChIInChI=1S/C9H13F2NO/c1-4-5-12-9(13)8(6(2)10)7(3)11/h4,6H,1,5H2,2-3H3,(H,12,13)
InChIKeyDLATWHSSULNNRY-UHFFFAOYSA-N
XLogP1.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide?
The IUPAC name of 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide (CID 123599480) is 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide.
What is the SMILES notation for 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide?
The canonical SMILES for 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide is C=CCNC(=O)C(=C(C)F)C(C)F.
What is the InChIKey of 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide?
The InChIKey is DLATWHSSULNNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-4-5-12-9(13)8(6(2)10)7(3)11/h4,6H,1,5H2,2-3H3,(H,12,13).
What are the key properties of 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide?
3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide has a molecular weight of 189.20 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide is sourced from PubChem (CID 123599480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).