tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate

C14H17F3N2O2 — CID 63302833

IUPACtert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H17F3N2O2/c1-14(2,3)21-13(20)19-6-8(7-19)18-10-5-4-9(15)11(16)12(10)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyRKCATJAVLISVOZ-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate

tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate (PubChem CID 63302833) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
PubChem CID63302833
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Nametert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H17F3N2O2/c1-14(2,3)21-13(20)19-6-8(7-19)18-10-5-4-9(15)11(16)12(10)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyRKCATJAVLISVOZ-UHFFFAOYSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate 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

tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
CID 164518041
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate (CID 63302833) is tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(F)c(F)c2F)C1.
What is the InChIKey of tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate?
The InChIKey is RKCATJAVLISVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-14(2,3)21-13(20)19-6-8(7-19)18-10-5-4-9(15)11(16)12(10)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate?
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63302833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).