ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate

C19H19F4NO3 — CID 71608922

IUPACethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)C(Nc1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F4NO3/c1-3-27-18(25)16(20)17(24-14-8-10-15(26-2)11-9-14)12-4-6-13(7-5-12)19(21,22)23/h4-11,16-17,24H,3H2,1-2H3
InChIKeyNRJWHOIBLPTCIC-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.77
Rot. Bonds7

About ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 71608922) has the molecular formula C19H19F4NO3 and a molecular weight of 385.36 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID71608922
Molecular FormulaC19H19F4NO3
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Nameethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)C(Nc1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F4NO3/c1-3-27-18(25)16(20)17(24-14-8-10-15(26-2)11-9-14)12-4-6-13(7-5-12)19(21,22)23/h4-11,16-17,24H,3H2,1-2H3
InChIKeyNRJWHOIBLPTCIC-UHFFFAOYSA-N
XLogP4.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.77
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

(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 46223762
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
3-acetamido-3-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46689046
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 71608922) is ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(F)C(Nc1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NRJWHOIBLPTCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO3/c1-3-27-18(25)16(20)17(24-14-8-10-15(26-2)11-9-14)12-4-6-13(7-5-12)19(21,22)23/h4-11,16-17,24H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 385.36 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 71608922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).