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

C9H12F5NO — CID 6387547

IUPAC(E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one
SMILESC/C(=C\C(=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/b6-4+
InChIKeyYWNNITOXYMNPKM-GQCTYLIASA-N
MW245.19 g/mol
LogP2.65
Rot. Bonds4

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

(E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one (PubChem CID 6387547) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one
PubChem CID6387547
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name(E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one
SMILESC/C(=C\C(=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/b6-4+
InChIKeyYWNNITOXYMNPKM-GQCTYLIASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
The IUPAC name of (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one (CID 6387547) is (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one.
What is the SMILES notation for (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
The canonical SMILES for (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one is C/C(=C\C(=O)C(F)(F)C(F)(F)F)NC(C)C.
What is the InChIKey of (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
The InChIKey is YWNNITOXYMNPKM-GQCTYLIASA-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/b6-4+.
What are the key properties of (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one?
(E)-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 (E)-1,1,1,2,2-pentafluoro-5-(propan-2-ylamino)hex-4-en-3-one is sourced from PubChem (CID 6387547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).