methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate

C14H11ClF3NO2 — CID 139607553

IUPACmethyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate
SMILESCOC(=O)Cc1cc(C)c2nc(C(F)(F)F)cc(Cl)c2c1
InChIInChI=1S/C14H11ClF3NO2/c1-7-3-8(5-12(20)21-2)4-9-10(15)6-11(14(16,17)18)19-13(7)9/h3-4,6H,5H2,1-2H3
InChIKeySZEGLOJWIRWSGD-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.93
Rot. Bonds2

About methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate

methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate (PubChem CID 139607553) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate
PubChem CID139607553
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Namemethyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate
SMILESCOC(=O)Cc1cc(C)c2nc(C(F)(F)F)cc(Cl)c2c1
InChIInChI=1S/C14H11ClF3NO2/c1-7-3-8(5-12(20)21-2)4-9-10(15)6-11(14(16,17)18)19-13(7)9/h3-4,6H,5H2,1-2H3
InChIKeySZEGLOJWIRWSGD-UHFFFAOYSA-N
XLogP3.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-chloroquinoline-4-carboxylate
CID 5202936
Methyl 2-(quinolin-2-yl)acetate
CID 10608140
2-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)acetic acid
CID 2113979
2-[6-Chloro-4-(2-fluorophenyl)-2-methylquinolin-3-yl]acetic acid
CID 2118109
2-[4-(4-Chlorophenyl)-2-methylquinolin-3-yl]acetic acid
CID 90655878
Ethyl alpha,alpha-difluoro-2-quinolineacetate
CID 10514875
Methyl 2-(4-((2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)acetate
CID 90111620
Ethyl 4-chloro-2-methylquinoline-6-carboxylate
CID 790327
Methyl 2-(2-chloroquinolin-4-yl)acetate
CID 15185779
Ethyl 2,2-difluoro-2-(quinolin-6-yl)acetate
CID 28242385
Methyl 2-chloroquinoline-6-carboxylate
CID 56924381
Ethyl 2-chloro-6-methyl-1-oxido-quinolin-1-ium-4-carboxylate
CID 70684129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate (CID 139607553) is methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate is COC(=O)Cc1cc(C)c2nc(C(F)(F)F)cc(Cl)c2c1.
What is the InChIKey of methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate?
The InChIKey is SZEGLOJWIRWSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c1-7-3-8(5-12(20)21-2)4-9-10(15)6-11(14(16,17)18)19-13(7)9/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate?
methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate has a molecular weight of 317.69 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-8-methyl-2-(trifluoromethyl)quinolin-6-yl]acetate is sourced from PubChem (CID 139607553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).