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

C40H16F18N2 — CID 139204519

IUPAC2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline
SMILESFC(F)(F)c1cc(C#Cc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1.FC(F)(F)c1cc(C#Cc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/2C20H8F9N/c2*21-18(22,23)14-6-2-1-4-11(14)8-9-12-10-16(20(27,28)29)30-17-13(12)5-3-7-15(17)19(24,25)26/h2*1-7,10H
InChIKeyVYLYBODRGVDAMQ-UHFFFAOYSA-N
MW866.55 g/mol
LogP13.38
Rot. Bonds

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

2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline (PubChem CID 139204519) has the molecular formula C40H16F18N2 and a molecular weight of 866.55 g/mol. Its IUPAC name is 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline.

Molecular Properties

Compound Name2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline
PubChem CID139204519
Molecular FormulaC40H16F18N2
Molecular Weight866.55 g/mol
Exact Mass866.10
IUPAC Name2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline
SMILESFC(F)(F)c1cc(C#Cc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1.FC(F)(F)c1cc(C#Cc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/2C20H8F9N/c2*21-18(22,23)14-6-2-1-4-11(14)8-9-12-10-16(20(27,28)29)30-17-13(12)5-3-7-15(17)19(24,25)26/h2*1-7,10H
InChIKeyVYLYBODRGVDAMQ-UHFFFAOYSA-N
XLogP13.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.55
LogP ≤ 513.38
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,j)acridine
CID 9177
DIBENZ(a,h)ACRIDINE
CID 9183
Benz(a)acridine
CID 9180
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
8-Methyl-2-(2-methylphenyl)quinoline
CID 616095
7,10-Dimethylbenz(c)acridine
CID 16936
9-Phenylacridine
CID 69041
2,2'-Bi-4-lepidine
CID 2827924

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline?
The IUPAC name of 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline (CID 139204519) is 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline.
What is the SMILES notation for 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline?
The canonical SMILES for 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline is FC(F)(F)c1cc(C#Cc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1.FC(F)(F)c1cc(C#Cc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline?
The InChIKey is VYLYBODRGVDAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H8F9N/c2*21-18(22,23)14-6-2-1-4-11(14)8-9-12-10-16(20(27,28)29)30-17-13(12)5-3-7-15(17)19(24,25)26/h2*1-7,10H.
What are the key properties of 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline?
2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline has a molecular weight of 866.55 g/mol, XLogP of 13.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline is sourced from PubChem (CID 139204519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).