ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate

C14H17F4NO2 — CID 115351279

IUPACethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1cc(F)cc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C14H17F4NO2/c1-4-21-13(20)8-12(19(2)3)9-5-10(14(16,17)18)7-11(15)6-9/h5-7,12H,4,8H2,1-3H3
InChIKeyMEYVRUDYLWJKSM-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.40
Rot. Bonds5

About ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate

ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 115351279) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID115351279
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Nameethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1cc(F)cc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C14H17F4NO2/c1-4-21-13(20)8-12(19(2)3)9-5-10(14(16,17)18)7-11(15)6-9/h5-7,12H,4,8H2,1-3H3
InChIKeyMEYVRUDYLWJKSM-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351334
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
CID 64539052
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine
CID 115350824
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(methylamino)propanamide
CID 115351328
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(propylamino)propanamide
CID 115351332
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
CID 115350944

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (CID 115351279) is ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(c1cc(F)cc(C(F)(F)F)c1)N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MEYVRUDYLWJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-4-21-13(20)8-12(19(2)3)9-5-10(14(16,17)18)7-11(15)6-9/h5-7,12H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 307.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 115351279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).