4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide

C13H14ClF3N2O3 — CID 171848904

IUPAC4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide
SMILESNC(=O)C1(Nc2ccc(OC(F)(F)F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H14ClF3N2O3/c14-9-7-8(1-2-10(9)22-13(15,16)17)19-12(11(18)20)3-5-21-6-4-12/h1-2,7,19H,3-6H2,(H2,18,20)
InChIKeyUXAAXNJGJRWYNE-UHFFFAOYSA-N
MW338.71 g/mol
LogP2.68
Rot. Bonds4

About 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide

4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide (PubChem CID 171848904) has the molecular formula C13H14ClF3N2O3 and a molecular weight of 338.71 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide
PubChem CID171848904
Molecular FormulaC13H14ClF3N2O3
Molecular Weight338.71 g/mol
Exact Mass338.06
IUPAC Name4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide
SMILESNC(=O)C1(Nc2ccc(OC(F)(F)F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H14ClF3N2O3/c14-9-7-8(1-2-10(9)22-13(15,16)17)19-12(11(18)20)3-5-21-6-4-12/h1-2,7,19H,3-6H2,(H2,18,20)
InChIKeyUXAAXNJGJRWYNE-UHFFFAOYSA-N
XLogP2.68
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide 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

1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
CID 171849054
4-(4-methoxyanilino)oxane-4-carboxamide
CID 54889147
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
3-(4-fluoroanilino)oxolane-3-carboxamide
CID 63335238
[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867690
1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid
CID 71564864
4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile
CID 171848984
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride
CID 142726739
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
CID 118452491
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide?
The IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide (CID 171848904) is 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide is NC(=O)C1(Nc2ccc(OC(F)(F)F)c(Cl)c2)CCOCC1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide?
The InChIKey is UXAAXNJGJRWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O3/c14-9-7-8(1-2-10(9)22-13(15,16)17)19-12(11(18)20)3-5-21-6-4-12/h1-2,7,19H,3-6H2,(H2,18,20).
What are the key properties of 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide?
4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide has a molecular weight of 338.71 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide is sourced from PubChem (CID 171848904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).