1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one

C9H12F5NO — CID 2759483

IUPAC1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one
SMILESCC(=CC(=O)C(F)(F)C(F)(F)F)NC(C)C
InChIInChI=1S/C9H12F5NO/c1-5(2)15-6(3)4-7(16)8(10,11)9(12,13)14/h4-5,15H,1-3H3
InChIKeyYWNNITOXYMNPKM-UHFFFAOYSA-N
MW245.19 g/mol
LogP2.65
Rot. Bonds4

About 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one

1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one (PubChem CID 2759483) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one
PubChem CID2759483
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one
SMILESCC(=CC(=O)C(F)(F)C(F)(F)F)NC(C)C
InChIInChI=1S/C9H12F5NO/c1-5(2)15-6(3)4-7(16)8(10,11)9(12,13)14/h4-5,15H,1-3H3
InChIKeyYWNNITOXYMNPKM-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-4-[(propan-2-yl)amino]pent-3-en-2-one
CID 11275054
(z)-1,1,1-Trifluoro-4-methylamino-3-penten-2-one
CID 45120065
(z)-4-Allylamino-1,1,1-trifluoro-3-penten-2-one
CID 129706884
(z)-4-Ethylamino-1,1,1-trifluoro-3-penten-2-one
CID 129706900
(E)-1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one
CID 5845852
(z)-1,1,2,2-Tetrafluoro-5-(2-propynylamino)-4-hexen-3-one
CID 129767078
(z)-1,1,1-Trifluoro-4-(2-propynylamino)-3-pentene-2-one
CID 129767376
1,1,1-Trifluoro-4-(methylamino)pent-3-en-2-one
CID 3505256
(Z)-1,1,2,2-tetrafluoro-5-[2-[[(Z)-5,5,6,6-tetrafluoro-4-oxohex-2-en-2-yl]amino]ethylamino]hex-4-en-3-one
CID 5340400
N,N'-Propylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
CID 5374705
(1Z)-3,3,4,4,4-pentafluoro-1-pyrrolidin-2-ylidenebutan-2-one
CID 10489564
(Z)-4-(butylamino)-1,1,1-trifluoro-5-methylhex-3-en-2-one
CID 10514037

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
The IUPAC name of 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one (CID 2759483) is 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
The canonical SMILES for 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one is CC(=CC(=O)C(F)(F)C(F)(F)F)NC(C)C.
What is the InChIKey of 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
The InChIKey is YWNNITOXYMNPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO/c1-5(2)15-6(3)4-7(16)8(10,11)9(12,13)14/h4-5,15H,1-3H3.
What are the key properties of 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one has a molecular weight of 245.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one is sourced from PubChem (CID 2759483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).