methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate

C14H18F3NO2 — CID 3056726

IUPACmethyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate
SMILESCOC(=O)CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-10(18-7-6-13(19)20-2)8-11-4-3-5-12(9-11)14(15,16)17/h3-5,9-10,18H,6-8H2,1-2H3
InChIKeyMSDCTJMQOQGKTG-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate

methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate (PubChem CID 3056726) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate
PubChem CID3056726
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namemethyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate
SMILESCOC(=O)CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-10(18-7-6-13(19)20-2)8-11-4-3-5-12(9-11)14(15,16)17/h3-5,9-10,18H,6-8H2,1-2H3
InChIKeyMSDCTJMQOQGKTG-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate?
The IUPAC name of methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate (CID 3056726) is methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate is COC(=O)CCNC(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate?
The InChIKey is MSDCTJMQOQGKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-10(18-7-6-13(19)20-2)8-11-4-3-5-12(9-11)14(15,16)17/h3-5,9-10,18H,6-8H2,1-2H3.
What are the key properties of methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate?
methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate has a molecular weight of 289.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoate is sourced from PubChem (CID 3056726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).