N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide

C14H15F4NO3 — CID 3612255

IUPACN-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide
SMILESCCOC=CC(O)(CNC(=O)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C14H15F4NO3/c1-2-22-7-6-13(21,14(16,17)18)9-19-12(20)10-4-3-5-11(15)8-10/h3-8,21H,2,9H2,1H3,(H,19,20)
InChIKeySXWXAVHBGDSXCJ-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.40
Rot. Bonds6

About N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide

N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide (PubChem CID 3612255) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide
PubChem CID3612255
Molecular FormulaC14H15F4NO3
Molecular Weight321.27 g/mol
Exact Mass321.10
IUPAC NameN-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide
SMILESCCOC=CC(O)(CNC(=O)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C14H15F4NO3/c1-2-22-7-6-13(21,14(16,17)18)9-19-12(20)10-4-3-5-11(15)8-10/h3-8,21H,2,9H2,1H3,(H,19,20)
InChIKeySXWXAVHBGDSXCJ-UHFFFAOYSA-N
XLogP2.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide 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

3-fluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
CID 90500919
N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzamide
CID 65111998
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
N-[2-(ethylamino)-2-oxoethyl]-3-fluorobenzamide
CID 60636583
ethane;N-ethyl-3-methylbenzamide;1-fluoro-3-methylbenzene
CID 142892736
N-(3,3-dimethyl-2-oxobutyl)-3-fluorobenzamide
CID 64991573
3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031989
3-fluoro-N-octadecylbenzamide
CID 91711883
3-fluoro-N-hydroxybenzamide
CID 5082377
3-fluoro-N-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]benzamide
CID 82725712
3-fluoro-N-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoethyl]benzamide
CID 79380984
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide?
The IUPAC name of N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide (CID 3612255) is N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide is CCOC=CC(O)(CNC(=O)c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide?
The InChIKey is SXWXAVHBGDSXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO3/c1-2-22-7-6-13(21,14(16,17)18)9-19-12(20)10-4-3-5-11(15)8-10/h3-8,21H,2,9H2,1H3,(H,19,20).
What are the key properties of N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide?
N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide has a molecular weight of 321.27 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]-3-fluorobenzamide is sourced from PubChem (CID 3612255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).