2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline

C12H8Cl2F3N — CID 55225059

IUPAC2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline
SMILESCCc1cc2c(C(F)(F)F)ccc(Cl)c2nc1Cl
InChIInChI=1S/C12H8Cl2F3N/c1-2-6-5-7-8(12(15,16)17)3-4-9(13)10(7)18-11(6)14/h3-5H,2H2,1H3
InChIKeyWROAVXQFAXYQTE-UHFFFAOYSA-N
MW294.10 g/mol
LogP5.12
Rot. Bonds1

About 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline

2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline (PubChem CID 55225059) has the molecular formula C12H8Cl2F3N and a molecular weight of 294.10 g/mol. Its IUPAC name is 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline
PubChem CID55225059
Molecular FormulaC12H8Cl2F3N
Molecular Weight294.10 g/mol
Exact Mass293.00
IUPAC Name2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline
SMILESCCc1cc2c(C(F)(F)F)ccc(Cl)c2nc1Cl
InChIInChI=1S/C12H8Cl2F3N/c1-2-6-5-7-8(12(15,16)17)3-4-9(13)10(7)18-11(6)14/h3-5H,2H2,1H3
InChIKeyWROAVXQFAXYQTE-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.10
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-Chloro-2-methylquinoline
CID 138395
7-Chloro-2,4-dimethylquinoline
CID 605770
2-Chloro-3-ethylquinoline
CID 1084819
2-Chloro-4-methylquinoline
CID 69449
4-Chloro-2-methylquinoline
CID 77973
8-Chloro-2-methylquinoline
CID 221113
2-Chloro-3-methylquinoline
CID 339082
2,4-Dichloro-3-methylquinoline
CID 817824
4,6-Dichloro-2-methylquinoline
CID 12322577
4-Chloro-2,7,8-trimethylquinoline
CID 16765326
4-Chloro-2-methyl-8-(trifluoromethyl)quinoline
CID 17039581
6-Chloroquinaldine
CID 135965

Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline?
The IUPAC name of 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline (CID 55225059) is 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline.
What is the SMILES notation for 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline?
The canonical SMILES for 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline is CCc1cc2c(C(F)(F)F)ccc(Cl)c2nc1Cl.
What is the InChIKey of 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline?
The InChIKey is WROAVXQFAXYQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N/c1-2-6-5-7-8(12(15,16)17)3-4-9(13)10(7)18-11(6)14/h3-5H,2H2,1H3.
What are the key properties of 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline?
2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline has a molecular weight of 294.10 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline is sourced from PubChem (CID 55225059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).