8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline

C40H22F12N2 — CID 139204524

IUPAC8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline
SMILESCc1cccc2c(C#Cc3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)nc12
InChIInChI=1S/2C20H11F6N/c2*1-12-3-2-4-16-14(11-17(20(24,25)26)27-18(12)16)8-5-13-6-9-15(10-7-13)19(21,22)23/h2*2-4,6-7,9-11H,1H3
InChIKeyPKJSFKKEMWRIGT-UHFFFAOYSA-N
MW758.61 g/mol
LogP11.96
Rot. Bonds

About 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline

8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline (PubChem CID 139204524) has the molecular formula C40H22F12N2 and a molecular weight of 758.61 g/mol. Its IUPAC name is 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline.

Molecular Properties

Compound Name8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline
PubChem CID139204524
Molecular FormulaC40H22F12N2
Molecular Weight758.61 g/mol
Exact Mass758.16
IUPAC Name8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline
SMILESCc1cccc2c(C#Cc3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)nc12
InChIInChI=1S/2C20H11F6N/c2*1-12-3-2-4-16-14(11-17(20(24,25)26)27-18(12)16)8-5-13-6-9-15(10-7-13)19(21,22)23/h2*2-4,6-7,9-11H,1H3
InChIKeyPKJSFKKEMWRIGT-UHFFFAOYSA-N
XLogP11.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.61
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Benz(c)acridine
CID 9181
DIBENZ(a,h)ACRIDINE
CID 9183
Bathocuproine
CID 65149
7-Methylbenz(c)acridine
CID 76861
Dibenz(a,c)acridine
CID 9165
2,2'-Biquinoline
CID 8412
2-[(E)-2-(2-quinolyl)vinyl]quinoline
CID 6475238
7,10-Dimethylbenz(c)acridine
CID 16936
9-Phenylacridine
CID 69041
2,2'-Bi-4-lepidine
CID 2827924
2-Mesitylquinoline
CID 4193971
6,7-Dihydro-5,8-dimethyl-dibenzo(b,j)(1,10)phenanthroline
CID 165304

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline?
The IUPAC name of 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline (CID 139204524) is 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline.
What is the SMILES notation for 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline?
The canonical SMILES for 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline is Cc1cccc2c(C#Cc3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)nc12.
What is the InChIKey of 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline?
The InChIKey is PKJSFKKEMWRIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H11F6N/c2*1-12-3-2-4-16-14(11-17(20(24,25)26)27-18(12)16)8-5-13-6-9-15(10-7-13)19(21,22)23/h2*2-4,6-7,9-11H,1H3.
What are the key properties of 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline?
8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline has a molecular weight of 758.61 g/mol, XLogP of 11.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline is sourced from PubChem (CID 139204524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).