ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate

C19H19F4NO2 — CID 155452790

IUPACethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1Nc1ccc(F)cc1C(C)C
InChIInChI=1S/C19H19F4NO2/c1-4-26-18(25)14-7-5-12(19(21,22)23)9-17(14)24-16-8-6-13(20)10-15(16)11(2)3/h5-11,24H,4H2,1-3H3
InChIKeyFNCJSDGTGGTHFZ-UHFFFAOYSA-N
MW369.36 g/mol
LogP5.89
Rot. Bonds5

About ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate

ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate (PubChem CID 155452790) has the molecular formula C19H19F4NO2 and a molecular weight of 369.36 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
PubChem CID155452790
Molecular FormulaC19H19F4NO2
Molecular Weight369.36 g/mol
Exact Mass369.14
IUPAC Nameethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1Nc1ccc(F)cc1C(C)C
InChIInChI=1S/C19H19F4NO2/c1-4-26-18(25)14-7-5-12(19(21,22)23)9-17(14)24-16-8-6-13(20)10-15(16)11(2)3/h5-11,24H,4H2,1-3H3
InChIKeyFNCJSDGTGGTHFZ-UHFFFAOYSA-N
XLogP5.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.36
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-fluoro-2-propan-2-ylanilino)-6-oxo-1H-pyridine-2-carboxylate
CID 164529801
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
2-(4-fluoro-2-propan-2-ylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452593
ethyl 2-(4-fluoro-2-methylanilino)-4-methoxybenzoate
CID 155452288
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
CID 155452836
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
CID 155452568
methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
CID 170438032
ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
CID 61498205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate (CID 155452790) is ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1Nc1ccc(F)cc1C(C)C.
What is the InChIKey of ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate?
The InChIKey is FNCJSDGTGGTHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO2/c1-4-26-18(25)14-7-5-12(19(21,22)23)9-17(14)24-16-8-6-13(20)10-15(16)11(2)3/h5-11,24H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate?
ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate has a molecular weight of 369.36 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 155452790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).