1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one

C8H12F3NO — CID 2760716

IUPAC1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NC(C)C
InChIInChI=1S/C8H12F3NO/c1-5(2)12-6(3)4-7(13)8(9,10)11/h4-5,12H,1-3H3
InChIKeyBKNFRFGKUBBQME-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.02
Rot. Bonds3

About 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one

1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one (PubChem CID 2760716) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one
PubChem CID2760716
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NC(C)C
InChIInChI=1S/C8H12F3NO/c1-5(2)12-6(3)4-7(13)8(9,10)11/h4-5,12H,1-3H3
InChIKeyBKNFRFGKUBBQME-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one (CID 2760716) is 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one is CC(=CC(=O)C(F)(F)F)NC(C)C.
What is the InChIKey of 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one?
The InChIKey is BKNFRFGKUBBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-5(2)12-6(3)4-7(13)8(9,10)11/h4-5,12H,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one?
1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one has a molecular weight of 195.18 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(propan-2-ylamino)pent-3-en-2-one is sourced from PubChem (CID 2760716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).