[1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid

C8H11F3N2O3 — CID 19379994

IUPAC[1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NCCC(F)=C(F)F
InChIInChI=1S/C8H11F3N2O3/c1-4(13-8(15)16)7(14)12-3-2-5(9)6(10)11/h4,13H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKeyGDFUCJRCOCDYON-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.23
Rot. Bonds5

About [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid

[1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid (PubChem CID 19379994) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid
PubChem CID19379994
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name[1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NCCC(F)=C(F)F
InChIInChI=1S/C8H11F3N2O3/c1-4(13-8(15)16)7(14)12-3-2-5(9)6(10)11/h4,13H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKeyGDFUCJRCOCDYON-UHFFFAOYSA-N
XLogP1.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid (CID 19379994) is [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)NCCC(F)=C(F)F.
What is the InChIKey of [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid?
The InChIKey is GDFUCJRCOCDYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-4(13-8(15)16)7(14)12-3-2-5(9)6(10)11/h4,13H,2-3H2,1H3,(H,12,14)(H,15,16).
What are the key properties of [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid?
[1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid has a molecular weight of 240.18 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 19379994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).