3-tert-butyl-2-chloro-7,8-difluoroquinoline

C13H12ClF2N — CID 63382112

IUPAC3-tert-butyl-2-chloro-7,8-difluoroquinoline
SMILESCC(C)(C)c1cc2ccc(F)c(F)c2nc1Cl
InChIInChI=1S/C13H12ClF2N/c1-13(2,3)8-6-7-4-5-9(15)10(16)11(7)17-12(8)14/h4-6H,1-3H3
InChIKeyLIIOMXBSNLXUDT-UHFFFAOYSA-N
MW255.69 g/mol
LogP4.46
Rot. Bonds

About 3-tert-butyl-2-chloro-7,8-difluoroquinoline

3-tert-butyl-2-chloro-7,8-difluoroquinoline (PubChem CID 63382112) has the molecular formula C13H12ClF2N and a molecular weight of 255.69 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-7,8-difluoroquinoline.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-7,8-difluoroquinoline
PubChem CID63382112
Molecular FormulaC13H12ClF2N
Molecular Weight255.69 g/mol
Exact Mass255.06
IUPAC Name3-tert-butyl-2-chloro-7,8-difluoroquinoline
SMILESCC(C)(C)c1cc2ccc(F)c(F)c2nc1Cl
InChIInChI=1S/C13H12ClF2N/c1-13(2,3)8-6-7-4-5-9(15)10(16)11(7)17-12(8)14/h4-6H,1-3H3
InChIKeyLIIOMXBSNLXUDT-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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Related Compounds

3-tert-butyl-2,7-dichloro-8-fluoroquinoline
CID 63381988
3-tert-butyl-7,8-difluoro-N-methylquinolin-2-amine
CID 63386267
3-tert-butyl-2-chloro-5,8-difluoroquinoline
CID 63382310
3-tert-butyl-2-chloro-8-ethylquinoline
CID 63382109
2,3-dichloro-5,6-difluoroquinoxaline
CID 87294092
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
7,8-difluoro-3-methylquinolin-2-amine
CID 63232819
3-tert-butyl-2-chloro-5,7-difluoroquinoline
CID 55185283
2-chloro-5,6-difluoro-3-methylquinoxaline
CID 86712408
3-tert-butyl-2-chloro-8-ethoxyquinoline
CID 63382066
1,2-ditert-butyl-4-chloro-5-fluorobenzene
CID 130260554
N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide
CID 87601558

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-chloro-7,8-difluoroquinoline?
The IUPAC name of 3-tert-butyl-2-chloro-7,8-difluoroquinoline (CID 63382112) is 3-tert-butyl-2-chloro-7,8-difluoroquinoline.
What is the SMILES notation for 3-tert-butyl-2-chloro-7,8-difluoroquinoline?
The canonical SMILES for 3-tert-butyl-2-chloro-7,8-difluoroquinoline is CC(C)(C)c1cc2ccc(F)c(F)c2nc1Cl.
What is the InChIKey of 3-tert-butyl-2-chloro-7,8-difluoroquinoline?
The InChIKey is LIIOMXBSNLXUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N/c1-13(2,3)8-6-7-4-5-9(15)10(16)11(7)17-12(8)14/h4-6H,1-3H3.
What are the key properties of 3-tert-butyl-2-chloro-7,8-difluoroquinoline?
3-tert-butyl-2-chloro-7,8-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-7,8-difluoroquinoline is sourced from PubChem (CID 63382112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).