(3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one

C9H10F3NO — CID 143151169

IUPAC(3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\N=C(/C)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H10F3NO/c1-4-8(6(2)14)5-13-7(3)9(10,11)12/h4-5H,1H2,2-3H3/b8-5+,13-7+
InChIKeyCKTYJCQUWTUFKP-SRLAFUIXSA-N
MW205.18 g/mol
LogP2.67
Rot. Bonds3

About (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one

(3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one (PubChem CID 143151169) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one.

Molecular Properties

Compound Name(3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one
PubChem CID143151169
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name(3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\N=C(/C)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H10F3NO/c1-4-8(6(2)14)5-13-7(3)9(10,11)12/h4-5H,1H2,2-3H3/b8-5+,13-7+
InChIKeyCKTYJCQUWTUFKP-SRLAFUIXSA-N
XLogP2.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one?
The IUPAC name of (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one (CID 143151169) is (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one.
What is the SMILES notation for (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one?
The canonical SMILES for (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one is C=C/C(=C\N=C(/C)C(F)(F)F)C(C)=O.
What is the InChIKey of (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one?
The InChIKey is CKTYJCQUWTUFKP-SRLAFUIXSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-4-8(6(2)14)5-13-7(3)9(10,11)12/h4-5H,1H2,2-3H3/b8-5+,13-7+.
What are the key properties of (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one?
(3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one has a molecular weight of 205.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-en-2-one is sourced from PubChem (CID 143151169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).