8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline

C57H77ClF3N5 — CID 161452415

IUPAC8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline
SMILESCC.CC.CC.CC.CC.Cc1ccc(C(F)(F)F)cc1.Cc1ccc2c(C)ccc(C)c2n1.Cc1ccc2cccc(C)c2n1.Cc1ccc2cccc(Cl)c2n1.Cc1cnc(C)nc1
InChIInChI=1S/C12H13N.C11H11N.C10H8ClN.C8H7F3.C6H8N2.5C2H6/c1-8-4-5-9(2)12-11(8)7-6-10(3)13-12;1-8-4-3-5-10-7-6-9(2)12-11(8)10;1-7-5-6-8-3-2-4-9(11)10(8)12-7;1-6-2-4-7(5-3-6)8(9,10)11;1-5-3-7-6(2)8-4-5;5*1-2/h4-7H,1-3H3;3-7H,1-2H3;2-6H,1H3;2-5H,1H3;3-4H,1-2H3;5*1-2H3
InChIKeyWARZIQTUFMQXGK-UHFFFAOYSA-N
MW924.72 g/mol
LogP18.45
Rot. Bonds

About 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline

8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline (PubChem CID 161452415) has the molecular formula C57H77ClF3N5 and a molecular weight of 924.72 g/mol. Its IUPAC name is 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline.

Molecular Properties

Compound Name8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline
PubChem CID161452415
Molecular FormulaC57H77ClF3N5
Molecular Weight924.72 g/mol
Exact Mass923.58
IUPAC Name8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline
SMILESCC.CC.CC.CC.CC.Cc1ccc(C(F)(F)F)cc1.Cc1ccc2c(C)ccc(C)c2n1.Cc1ccc2cccc(C)c2n1.Cc1ccc2cccc(Cl)c2n1.Cc1cnc(C)nc1
InChIInChI=1S/C12H13N.C11H11N.C10H8ClN.C8H7F3.C6H8N2.5C2H6/c1-8-4-5-9(2)12-11(8)7-6-10(3)13-12;1-8-4-3-5-10-7-6-9(2)12-11(8)10;1-7-5-6-8-3-2-4-9(11)10(8)12-7;1-6-2-4-7(5-3-6)8(9,10)11;1-5-3-7-6(2)8-4-5;5*1-2/h4-7H,1-3H3;3-7H,1-2H3;2-6H,1H3;2-5H,1H3;3-4H,1-2H3;5*1-2H3
InChIKeyWARZIQTUFMQXGK-UHFFFAOYSA-N
XLogP18.45
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.72
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
N-[[4-(3-chlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
CID 139208740
N-(5-chloropyridin-2-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 10237684
6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 11384289
5-methyl-6-(8-methylquinolin-7-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 11395317
6-(8-ethylquinolin-7-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 11474916
N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 11692504
N-[2-(3-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 11697640
N-[1-(4-chlorophenyl)propan-2-yl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 11697948

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline?
The IUPAC name of 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline (CID 161452415) is 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline.
What is the SMILES notation for 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline?
The canonical SMILES for 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline is CC.CC.CC.CC.CC.Cc1ccc(C(F)(F)F)cc1.Cc1ccc2c(C)ccc(C)c2n1.Cc1ccc2cccc(C)c2n1.Cc1ccc2cccc(Cl)c2n1.Cc1cnc(C)nc1.
What is the InChIKey of 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline?
The InChIKey is WARZIQTUFMQXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C11H11N.C10H8ClN.C8H7F3.C6H8N2.5C2H6/c1-8-4-5-9(2)12-11(8)7-6-10(3)13-12;1-8-4-3-5-10-7-6-9(2)12-11(8)10;1-7-5-6-8-3-2-4-9(11)10(8)12-7;1-6-2-4-7(5-3-6)8(9,10)11;1-5-3-7-6(2)8-4-5;5*1-2/h4-7H,1-3H3;3-7H,1-2H3;2-6H,1H3;2-5H,1H3;3-4H,1-2H3;5*1-2H3.
What are the key properties of 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline?
8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline has a molecular weight of 924.72 g/mol, XLogP of 18.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methylquinoline;2,5-dimethylpyrimidine;2,8-dimethylquinoline;ethane;1-methyl-4-(trifluoromethyl)benzene;2,5,8-trimethylquinoline is sourced from PubChem (CID 161452415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).