ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate

C14H11BrF3NO2 — CID 177016242

IUPACethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate
SMILESCCOC(=O)Cc1cc2cc(Br)ccc2nc1C(F)(F)F
InChIInChI=1S/C14H11BrF3NO2/c1-2-21-12(20)7-9-5-8-6-10(15)3-4-11(8)19-13(9)14(16,17)18/h3-6H,2,7H2,1H3
InChIKeyLQKXKRRFJKYAEP-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.12
Rot. Bonds3

About ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate

ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate (PubChem CID 177016242) has the molecular formula C14H11BrF3NO2 and a molecular weight of 362.15 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate
PubChem CID177016242
Molecular FormulaC14H11BrF3NO2
Molecular Weight362.15 g/mol
Exact Mass360.99
IUPAC Nameethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate
SMILESCCOC(=O)Cc1cc2cc(Br)ccc2nc1C(F)(F)F
InChIInChI=1S/C14H11BrF3NO2/c1-2-21-12(20)7-9-5-8-6-10(15)3-4-11(8)19-13(9)14(16,17)18/h3-6H,2,7H2,1H3
InChIKeyLQKXKRRFJKYAEP-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-bromo-3-ethylquinoline-2-carboxylate
CID 11551308
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-(5-bromo-2H-indazol-3-yl)acetate
CID 54553122
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160910807
ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097922
ethyl 2-[5-methoxy-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096845
ethyl 2-[5-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133096647
1-(6-bromo-2-methylquinolin-3-yl)-3-hydroxypropan-2-one
CID 171788493
ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate
CID 121398046
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 2-(2,3-difluoroquinolin-6-yl)acetate
CID 122658727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate (CID 177016242) is ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate is CCOC(=O)Cc1cc2cc(Br)ccc2nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate?
The InChIKey is LQKXKRRFJKYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2/c1-2-21-12(20)7-9-5-8-6-10(15)3-4-11(8)19-13(9)14(16,17)18/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate?
ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate has a molecular weight of 362.15 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate is sourced from PubChem (CID 177016242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).