(Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid

C13H13F4NO3 — CID 66917168

IUPAC(Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid
SMILESCCCOc1ccc(F)cc1N/C(=C\C(=O)O)C(F)(F)F
InChIInChI=1S/C13H13F4NO3/c1-2-5-21-10-4-3-8(14)6-9(10)18-11(7-12(19)20)13(15,16)17/h3-4,6-7,18H,2,5H2,1H3,(H,19,20)/b11-7-
InChIKeyPDQZASWOKQUNIC-XFFZJAGNSA-N
MW307.24 g/mol
LogP3.56
Rot. Bonds6

About (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid

(Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid (PubChem CID 66917168) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid
PubChem CID66917168
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name(Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid
SMILESCCCOc1ccc(F)cc1N/C(=C\C(=O)O)C(F)(F)F
InChIInChI=1S/C13H13F4NO3/c1-2-5-21-10-4-3-8(14)6-9(10)18-11(7-12(19)20)13(15,16)17/h3-4,6-7,18H,2,5H2,1H3,(H,19,20)/b11-7-
InChIKeyPDQZASWOKQUNIC-XFFZJAGNSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid 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

4-fluoro-2-iodo-N-[2-propoxy-5-(trifluoromethyl)phenyl]benzamide
CID 38905531
2-(5-fluoro-2-propoxyanilino)ethanol
CID 167924183
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid
CID 82335484
methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551401
4-(4-fluorobenzoyl)-N-(5-fluoro-2-propoxyphenyl)-1,4-diazepane-1-carboxamide
CID 167969661
5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119109702
1-(5-fluoro-2-propoxyphenyl)propan-1-one
CID 82268324
N-(4-fluoro-2-methylphenyl)-3,4-dipropoxybenzamide
CID 8639946
3,3-dimethyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]butanamide
CID 112765185
2-(4-fluorophenyl)sulfonyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]propanamide
CID 55811519
N-[2-(2,2-dimethoxyethoxy)-5-fluorophenyl]acetamide
CID 18520564

Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid?
The IUPAC name of (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid (CID 66917168) is (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid?
The canonical SMILES for (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid is CCCOc1ccc(F)cc1N/C(=C\C(=O)O)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid?
The InChIKey is PDQZASWOKQUNIC-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-2-5-21-10-4-3-8(14)6-9(10)18-11(7-12(19)20)13(15,16)17/h3-4,6-7,18H,2,5H2,1H3,(H,19,20)/b11-7-.
What are the key properties of (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid?
(Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid has a molecular weight of 307.24 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid is sourced from PubChem (CID 66917168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).