methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate

C13H15F4NO2 — CID 115351334

IUPACmethyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCNC(CC(=O)OC)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO2/c1-3-18-11(7-12(19)20-2)8-4-9(13(15,16)17)6-10(14)5-8/h4-6,11,18H,3,7H2,1-2H3
InChIKeyKZHBYAUSRPVVRW-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.06
Rot. Bonds5

About methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate

methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 115351334) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID115351334
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Namemethyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCNC(CC(=O)OC)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO2/c1-3-18-11(7-12(19)20-2)8-4-9(13(15,16)17)6-10(14)5-8/h4-6,11,18H,3,7H2,1-2H3
InChIKeyKZHBYAUSRPVVRW-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 113292116
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(propylamino)propanamide
CID 115351332
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
methyl 3-(3,5-difluorophenyl)-3-(methylamino)propanoate
CID 106534445
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(methylamino)propanamide
CID 115351328
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanol
CID 115351216
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
CID 166849504

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (CID 115351334) is methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is CCNC(CC(=O)OC)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KZHBYAUSRPVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-3-18-11(7-12(19)20-2)8-4-9(13(15,16)17)6-10(14)5-8/h4-6,11,18H,3,7H2,1-2H3.
What are the key properties of methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 293.26 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 115351334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).