2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline

C12H9ClF3N — CID 63231799

IUPAC2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline
SMILESCC(C)c1cc2c(F)c(F)c(F)cc2nc1Cl
InChIInChI=1S/C12H9ClF3N/c1-5(2)6-3-7-9(17-12(6)13)4-8(14)11(16)10(7)15/h3-5H,1-2H3
InChIKeyMFSTWEWFALXPCV-UHFFFAOYSA-N
MW259.66 g/mol
LogP4.43
Rot. Bonds1

About 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline

2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline (PubChem CID 63231799) has the molecular formula C12H9ClF3N and a molecular weight of 259.66 g/mol. Its IUPAC name is 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline.

Molecular Properties

Compound Name2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline
PubChem CID63231799
Molecular FormulaC12H9ClF3N
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline
SMILESCC(C)c1cc2c(F)c(F)c(F)cc2nc1Cl
InChIInChI=1S/C12H9ClF3N/c1-5(2)6-3-7-9(17-12(6)13)4-8(14)11(16)10(7)15/h3-5H,1-2H3
InChIKeyMFSTWEWFALXPCV-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline?
The IUPAC name of 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline (CID 63231799) is 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline.
What is the SMILES notation for 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline?
The canonical SMILES for 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline is CC(C)c1cc2c(F)c(F)c(F)cc2nc1Cl.
What is the InChIKey of 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline?
The InChIKey is MFSTWEWFALXPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N/c1-5(2)6-3-7-9(17-12(6)13)4-8(14)11(16)10(7)15/h3-5H,1-2H3.
What are the key properties of 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline?
2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline has a molecular weight of 259.66 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline is sourced from PubChem (CID 63231799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).