(Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one

C10H8F3NO — CID 2063625

IUPAC(Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C\Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(15)6-7-14-8-4-2-1-3-5-8/h1-7,14H/b7-6-
InChIKeyPTCXQMALTDIQMW-SREVYHEPSA-N
MW215.17 g/mol
LogP2.74
Rot. Bonds3

About (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one

(Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2063625) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one
PubChem CID2063625
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name(Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C\Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(15)6-7-14-8-4-2-1-3-5-8/h1-7,14H/b7-6-
InChIKeyPTCXQMALTDIQMW-SREVYHEPSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.74
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 (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one (CID 2063625) is (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one is O=C(/C=C\Nc1ccccc1)C(F)(F)F.
What is the InChIKey of (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is PTCXQMALTDIQMW-SREVYHEPSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)9(15)6-7-14-8-4-2-1-3-5-8/h1-7,14H/b7-6-.
What are the key properties of (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 215.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-anilino-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2063625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).