tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate

C13H15BrF3NO3 — CID 107336246

IUPACtert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15BrF3NO3/c1-12(2,3)21-11(19)7-18-8-4-5-10(9(14)6-8)20-13(15,16)17/h4-6,18H,7H2,1-3H3
InChIKeyIETYAVIOFKFGKM-UHFFFAOYSA-N
MW370.17 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate

tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate (PubChem CID 107336246) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
PubChem CID107336246
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Nametert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15BrF3NO3/c1-12(2,3)21-11(19)7-18-8-4-5-10(9(14)6-8)20-13(15,16)17/h4-6,18H,7H2,1-3H3
InChIKeyIETYAVIOFKFGKM-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
CID 107336169
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate?
The IUPAC name of tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate (CID 107336246) is tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate is CC(C)(C)OC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate?
The InChIKey is IETYAVIOFKFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c1-12(2,3)21-11(19)7-18-8-4-5-10(9(14)6-8)20-13(15,16)17/h4-6,18H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate?
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate has a molecular weight of 370.17 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate is sourced from PubChem (CID 107336246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).