(Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

C18H16F3NO3 — CID 135053034

IUPAC(Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCOc1ccc(N/C(=C\C(=O)C(F)(F)F)c2ccccc2)cc1OC
InChIInChI=1S/C18H16F3NO3/c1-24-15-9-8-13(10-16(15)25-2)22-14(11-17(23)18(19,20)21)12-6-4-3-5-7-12/h3-11,22H,1-2H3/b14-11-
InChIKeyUJSLMJQTECZFSO-KAMYIIQDSA-N
MW351.32 g/mol
LogP4.29
Rot. Bonds6

About (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

(Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (PubChem CID 135053034) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
PubChem CID135053034
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESCOc1ccc(N/C(=C\C(=O)C(F)(F)F)c2ccccc2)cc1OC
InChIInChI=1S/C18H16F3NO3/c1-24-15-9-8-13(10-16(15)25-2)22-14(11-17(23)18(19,20)21)12-6-4-3-5-7-12/h3-11,22H,1-2H3/b14-11-
InChIKeyUJSLMJQTECZFSO-KAMYIIQDSA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (CID 135053034) is (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is COc1ccc(N/C(=C\C(=O)C(F)(F)F)c2ccccc2)cc1OC.
What is the InChIKey of (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The InChIKey is UJSLMJQTECZFSO-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-24-15-9-8-13(10-16(15)25-2)22-14(11-17(23)18(19,20)21)12-6-4-3-5-7-12/h3-11,22H,1-2H3/b14-11-.
What are the key properties of (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
(Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one has a molecular weight of 351.32 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,4-dimethoxyanilino)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is sourced from PubChem (CID 135053034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).