ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate

C14H18F3NO3 — CID 64540722

IUPACethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(OC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C14H18F3NO3/c1-4-20-13(19)9-12(18(2)3)10-5-7-11(8-6-10)21-14(15,16)17/h5-8,12H,4,9H2,1-3H3
InChIKeyGVXCRIMCYNMBEX-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.14
Rot. Bonds6

About ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate

ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 64540722) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID64540722
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Nameethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(OC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C14H18F3NO3/c1-4-20-13(19)9-12(18(2)3)10-5-7-11(8-6-10)21-14(15,16)17/h5-8,12H,4,9H2,1-3H3
InChIKeyGVXCRIMCYNMBEX-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 64540722) is ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CC(c1ccc(OC(F)(F)F)cc1)N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is GVXCRIMCYNMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-4-20-13(19)9-12(18(2)3)10-5-7-11(8-6-10)21-14(15,16)17/h5-8,12H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 305.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 64540722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).