ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate

C15H13BrF3NO3 — CID 71561215

IUPACethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(Cc1ccc2cc(Br)ccc2n1)C(F)(F)F
InChIInChI=1S/C15H13BrF3NO3/c1-2-23-13(21)14(22,15(17,18)19)8-11-5-3-9-7-10(16)4-6-12(9)20-11/h3-7,22H,2,8H2,1H3
InChIKeyWJCCMJABTZJKOO-UHFFFAOYSA-N
MW392.17 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 71561215) has the molecular formula C15H13BrF3NO3 and a molecular weight of 392.17 g/mol. Its IUPAC name is ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID71561215
Molecular FormulaC15H13BrF3NO3
Molecular Weight392.17 g/mol
Exact Mass391.00
IUPAC Nameethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(Cc1ccc2cc(Br)ccc2n1)C(F)(F)F
InChIInChI=1S/C15H13BrF3NO3/c1-2-23-13(21)14(22,15(17,18)19)8-11-5-3-9-7-10(16)4-6-12(9)20-11/h3-7,22H,2,8H2,1H3
InChIKeyWJCCMJABTZJKOO-UHFFFAOYSA-N
XLogP3.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 71561215) is ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(Cc1ccc2cc(Br)ccc2n1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is WJCCMJABTZJKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO3/c1-2-23-13(21)14(22,15(17,18)19)8-11-5-3-9-7-10(16)4-6-12(9)20-11/h3-7,22H,2,8H2,1H3.
What are the key properties of ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 392.17 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 71561215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).