(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one

C14H14F3NO — CID 23251449

IUPAC(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)C(F)(F)F)N1
InChIInChI=1S/C14H14F3NO/c1-13(2)8-9-5-3-4-6-10(9)11(18-13)7-12(19)14(15,16)17/h3-7,18H,8H2,1-2H3/b11-7-
InChIKeyAQGUWBMSKOCKAB-XFFZJAGNSA-N
MW269.27 g/mol
LogP3.08
Rot. Bonds1

About (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one

(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one (PubChem CID 23251449) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
PubChem CID23251449
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)C(F)(F)F)N1
InChIInChI=1S/C14H14F3NO/c1-13(2)8-9-5-3-4-6-10(9)11(18-13)7-12(19)14(15,16)17/h3-7,18H,8H2,1-2H3/b11-7-
InChIKeyAQGUWBMSKOCKAB-XFFZJAGNSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one?
The IUPAC name of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one (CID 23251449) is (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one is CC1(C)Cc2ccccc2/C(=C/C(=O)C(F)(F)F)N1.
What is the InChIKey of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one?
The InChIKey is AQGUWBMSKOCKAB-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-13(2)8-9-5-3-4-6-10(9)11(18-13)7-12(19)14(15,16)17/h3-7,18H,8H2,1-2H3/b11-7-.
What are the key properties of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one?
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one has a molecular weight of 269.27 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 23251449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).