ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate

C14H20FNO2 — CID 61325169

IUPACethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(Nc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C14H20FNO2/c1-5-18-13(17)12(14(2,3)4)16-11-8-6-10(15)7-9-11/h6-9,12,16H,5H2,1-4H3
InChIKeyVQSZYJAFCZPGCO-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.22
Rot. Bonds4

About ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate

ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate (PubChem CID 61325169) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate
PubChem CID61325169
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Nameethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(Nc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C14H20FNO2/c1-5-18-13(17)12(14(2,3)4)16-11-8-6-10(15)7-9-11/h6-9,12,16H,5H2,1-4H3
InChIKeyVQSZYJAFCZPGCO-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
CID 162373666
ethyl 2-chloro-2-[2-(4-fluorophenyl)hydrazinyl]acetate
CID 140734868
ethyl 3,3-dimethyl-2-(2-methylanilino)butanoate
CID 61324566
ethyl 2-(2-methoxyanilino)-3,3-dimethylbutanoate
CID 61326624
ethyl 2-(4-fluoroanilino)-2-(2-fluorophenyl)acetate
CID 60992471
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
ethyl 2-(4-fluoroanilino)-2-(6-methyl-3-pyridinyl)acetate
CID 104822527
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
2-(4-fluoroanilino)-4,4-dimethylpentanamide
CID 55156388
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl 2-cyclohex-3-en-1-yl-2-(4-fluoroanilino)acetate
CID 60992356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate (CID 61325169) is ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate is CCOC(=O)C(Nc1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate?
The InChIKey is VQSZYJAFCZPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-5-18-13(17)12(14(2,3)4)16-11-8-6-10(15)7-9-11/h6-9,12,16H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate?
ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate has a molecular weight of 253.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate is sourced from PubChem (CID 61325169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).