4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline

C12H9ClF3N — CID 62814106

IUPAC4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline
SMILESCCc1c(C)nc2c(F)c(F)cc(F)c2c1Cl
InChIInChI=1S/C12H9ClF3N/c1-3-6-5(2)17-12-9(10(6)13)7(14)4-8(15)11(12)16/h4H,3H2,1-2H3
InChIKeyOUZGEVOIBNEEJQ-UHFFFAOYSA-N
MW259.66 g/mol
LogP4.18
Rot. Bonds1

About 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline

4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline (PubChem CID 62814106) has the molecular formula C12H9ClF3N and a molecular weight of 259.66 g/mol. Its IUPAC name is 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline.

Molecular Properties

Compound Name4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline
PubChem CID62814106
Molecular FormulaC12H9ClF3N
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline
SMILESCCc1c(C)nc2c(F)c(F)cc(F)c2c1Cl
InChIInChI=1S/C12H9ClF3N/c1-3-6-5(2)17-12-9(10(6)13)7(14)4-8(15)11(12)16/h4H,3H2,1-2H3
InChIKeyOUZGEVOIBNEEJQ-UHFFFAOYSA-N
XLogP4.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline?
The IUPAC name of 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline (CID 62814106) is 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline.
What is the SMILES notation for 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline?
The canonical SMILES for 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline is CCc1c(C)nc2c(F)c(F)cc(F)c2c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline?
The InChIKey is OUZGEVOIBNEEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N/c1-3-6-5(2)17-12-9(10(6)13)7(14)4-8(15)11(12)16/h4H,3H2,1-2H3.
What are the key properties of 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline?
4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline has a molecular weight of 259.66 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-5,7,8-trifluoro-2-methylquinoline is sourced from PubChem (CID 62814106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).