3-tert-butyl-2-chloro-5,7-difluoroquinoline

C13H12ClF2N — CID 55185283

IUPAC3-tert-butyl-2-chloro-5,7-difluoroquinoline
SMILESCC(C)(C)c1cc2c(F)cc(F)cc2nc1Cl
InChIInChI=1S/C13H12ClF2N/c1-13(2,3)9-6-8-10(16)4-7(15)5-11(8)17-12(9)14/h4-6H,1-3H3
InChIKeyOGTAJDRQFFQHLQ-UHFFFAOYSA-N
MW255.69 g/mol
LogP4.46
Rot. Bonds

About 3-tert-butyl-2-chloro-5,7-difluoroquinoline

3-tert-butyl-2-chloro-5,7-difluoroquinoline (PubChem CID 55185283) has the molecular formula C13H12ClF2N and a molecular weight of 255.69 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-5,7-difluoroquinoline.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-5,7-difluoroquinoline
PubChem CID55185283
Molecular FormulaC13H12ClF2N
Molecular Weight255.69 g/mol
Exact Mass255.06
IUPAC Name3-tert-butyl-2-chloro-5,7-difluoroquinoline
SMILESCC(C)(C)c1cc2c(F)cc(F)cc2nc1Cl
InChIInChI=1S/C13H12ClF2N/c1-13(2,3)9-6-8-10(16)4-7(15)5-11(8)17-12(9)14/h4-6H,1-3H3
InChIKeyOGTAJDRQFFQHLQ-UHFFFAOYSA-N
XLogP4.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-chloro-5,7-difluoroquinoline?
The IUPAC name of 3-tert-butyl-2-chloro-5,7-difluoroquinoline (CID 55185283) is 3-tert-butyl-2-chloro-5,7-difluoroquinoline.
What is the SMILES notation for 3-tert-butyl-2-chloro-5,7-difluoroquinoline?
The canonical SMILES for 3-tert-butyl-2-chloro-5,7-difluoroquinoline is CC(C)(C)c1cc2c(F)cc(F)cc2nc1Cl.
What is the InChIKey of 3-tert-butyl-2-chloro-5,7-difluoroquinoline?
The InChIKey is OGTAJDRQFFQHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N/c1-13(2,3)9-6-8-10(16)4-7(15)5-11(8)17-12(9)14/h4-6H,1-3H3.
What are the key properties of 3-tert-butyl-2-chloro-5,7-difluoroquinoline?
3-tert-butyl-2-chloro-5,7-difluoroquinoline has a molecular weight of 255.69 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-5,7-difluoroquinoline is sourced from PubChem (CID 55185283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).