3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline

C21H17F3N2 — CID 135153240

IUPAC3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline
SMILESCC1(C)Cc2c(cccc2C(F)(F)F)C(c2ccc3cccnc3c2)=N1
InChIInChI=1S/C21H17F3N2/c1-20(2)12-16-15(6-3-7-17(16)21(22,23)24)19(26-20)14-9-8-13-5-4-10-25-18(13)11-14/h3-11H,12H2,1-2H3
InChIKeySOANLRPYNMEUCT-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.43
Rot. Bonds1

About 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline

3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline (PubChem CID 135153240) has the molecular formula C21H17F3N2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline
PubChem CID135153240
Molecular FormulaC21H17F3N2
Molecular Weight354.38 g/mol
Exact Mass354.13
IUPAC Name3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline
SMILESCC1(C)Cc2c(cccc2C(F)(F)F)C(c2ccc3cccnc3c2)=N1
InChIInChI=1S/C21H17F3N2/c1-20(2)12-16-15(6-3-7-17(16)21(22,23)24)19(26-20)14-9-8-13-5-4-10-25-18(13)11-14/h3-11H,12H2,1-2H3
InChIKeySOANLRPYNMEUCT-UHFFFAOYSA-N
XLogP5.43
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152436
5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152411
3-ethyl-3-methyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152564
7-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5-quinolin-7-ylphenyl]quinoline
CID 122415943
4-quinolin-7-ylbenzoic acid
CID 81224662
4-methyl-3-quinolin-7-ylbenzoic acid
CID 81475808
3-quinolin-7-ylbenzoic acid
CID 81224892
(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160793
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]quinoline
CID 118582329
5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline
CID 135152690
N-[3-[2-methyl-3-(trifluoromethyl)phenyl]oxetan-3-yl]quinolin-7-amine
CID 177346406
(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline
CID 174503567

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline?
The IUPAC name of 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline (CID 135153240) is 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline?
The canonical SMILES for 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline is CC1(C)Cc2c(cccc2C(F)(F)F)C(c2ccc3cccnc3c2)=N1.
What is the InChIKey of 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline?
The InChIKey is SOANLRPYNMEUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2/c1-20(2)12-16-15(6-3-7-17(16)21(22,23)24)19(26-20)14-9-8-13-5-4-10-25-18(13)11-14/h3-11H,12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline?
3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline has a molecular weight of 354.38 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline is sourced from PubChem (CID 135153240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).