tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate

C17H17FN2O4 — CID 68965268

IUPACtert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4/c1-17(2,3)24-16(21)14-9-8-13(20(22)23)10-15(14)19-12-6-4-11(18)5-7-12/h4-10,19H,1-3H3
InChIKeyWGFKVEKMDFBPLH-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate

tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate (PubChem CID 68965268) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
PubChem CID68965268
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Nametert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O4/c1-17(2,3)24-16(21)14-9-8-13(20(22)23)10-15(14)19-12-6-4-11(18)5-7-12/h4-10,19H,1-3H3
InChIKeyWGFKVEKMDFBPLH-UHFFFAOYSA-N
XLogP4.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 68956988
tert-butyl 4-[(E)-2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957316
tert-butyl 4-[2-(4-acetamidophenyl)ethenyl]-2-(4-fluoroanilino)benzoate
CID 68957317
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 2-chloro-4-(2-nitroanilino)benzoate
CID 144826964
2-(4-fluoroanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9098658
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate
CID 2731795
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
tert-butyl 6-[[2-[(4-tert-butylbenzoyl)amino]-4-nitrobenzoyl]amino]-1H-indazole-3-carboxylate
CID 70067994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate?
The IUPAC name of tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate (CID 68965268) is tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate.
What is the SMILES notation for tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate?
The canonical SMILES for tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate is CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate?
The InChIKey is WGFKVEKMDFBPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-17(2,3)24-16(21)14-9-8-13(20(22)23)10-15(14)19-12-6-4-11(18)5-7-12/h4-10,19H,1-3H3.
What are the key properties of tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate?
tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate has a molecular weight of 332.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluoroanilino)-4-nitrobenzoate is sourced from PubChem (CID 68965268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).