tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate

C17H17BrFNO2 — CID 68956988

IUPACtert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1
InChIInChI=1S/C17H17BrFNO2/c1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-10,20H,1-3H3
InChIKeyYBADFDHBLGKYLM-UHFFFAOYSA-N
MW366.23 g/mol
LogP5.29
Rot. Bonds3

About tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate

tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate (PubChem CID 68956988) has the molecular formula C17H17BrFNO2 and a molecular weight of 366.23 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
PubChem CID68956988
Molecular FormulaC17H17BrFNO2
Molecular Weight366.23 g/mol
Exact Mass365.04
IUPAC Nametert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1
InChIInChI=1S/C17H17BrFNO2/c1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-10,20H,1-3H3
InChIKeyYBADFDHBLGKYLM-UHFFFAOYSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.23
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid
CID 160614339
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 4-cyclopent-2-en-1-yl-2-(4-fluoroanilino)benzoate
CID 157470302
tert-butyl 4-(1-benzothiophen-2-yl)-2-(4-fluoroanilino)benzoate;tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 162119795
tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
CID 68965268
tert-butyl 4-[2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957317
tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957316
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
4-bromo-2-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoic acid
CID 170566815
tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate
CID 86596778
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
The IUPAC name of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate (CID 68956988) is tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate.
What is the SMILES notation for tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
The canonical SMILES for tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate is CC(C)(C)OC(=O)c1ccc(Br)cc1Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
The InChIKey is YBADFDHBLGKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO2/c1-17(2,3)22-16(21)14-9-4-11(18)10-15(14)20-13-7-5-12(19)6-8-13/h4-10,20H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate?
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate has a molecular weight of 366.23 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate is sourced from PubChem (CID 68956988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).