1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione

C15H14ClF3N2O2 — CID 54452262

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
SMILESCN(C)C=C(C(=O)c1ncc(C(F)(F)F)cc1Cl)C(=O)C1CC1
InChIInChI=1S/C15H14ClF3N2O2/c1-21(2)7-10(13(22)8-3-4-8)14(23)12-11(16)5-9(6-20-12)15(17,18)19/h5-8H,3-4H2,1-2H3
InChIKeyWVTCJAJTXSRTHY-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.36
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione (PubChem CID 54452262) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
PubChem CID54452262
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione
SMILESCN(C)C=C(C(=O)c1ncc(C(F)(F)F)cc1Cl)C(=O)C1CC1
InChIInChI=1S/C15H14ClF3N2O2/c1-21(2)7-10(13(22)8-3-4-8)14(23)12-11(16)5-9(6-20-12)15(17,18)19/h5-8H,3-4H2,1-2H3
InChIKeyWVTCJAJTXSRTHY-UHFFFAOYSA-N
XLogP3.36
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67640042
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032254
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N,2-dimethylpropanamide
CID 110208949
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid
CID 110208587
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-N-methylcyclohexane-1,4-diamine
CID 79115291
3-chloro-N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138024027
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
[5-[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]-5-azaspiro[2.3]hexan-2-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 171674775
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]acetic acid
CID 54945709

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione (CID 54452262) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione is CN(C)C=C(C(=O)c1ncc(C(F)(F)F)cc1Cl)C(=O)C1CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
The InChIKey is WVTCJAJTXSRTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c1-21(2)7-10(13(22)8-3-4-8)14(23)12-11(16)5-9(6-20-12)15(17,18)19/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione has a molecular weight of 346.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyclopropyl-2-(dimethylaminomethylidene)propane-1,3-dione is sourced from PubChem (CID 54452262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).