3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline

C13H16F3N — CID 63386242

IUPAC3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)C1CNc2c(F)c(F)cc(F)c2C1
InChIInChI=1S/C13H16F3N/c1-13(2,3)7-4-8-9(14)5-10(15)11(16)12(8)17-6-7/h5,7,17H,4,6H2,1-3H3
InChIKeyDCOFGKWHCBZING-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.73
Rot. Bonds

About 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline

3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline (PubChem CID 63386242) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline
PubChem CID63386242
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)C1CNc2c(F)c(F)cc(F)c2C1
InChIInChI=1S/C13H16F3N/c1-13(2,3)7-4-8-9(14)5-10(15)11(16)12(8)17-6-7/h5,7,17H,4,6H2,1-3H3
InChIKeyDCOFGKWHCBZING-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
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 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline (CID 63386242) is 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline is CC(C)(C)C1CNc2c(F)c(F)cc(F)c2C1.
What is the InChIKey of 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline?
The InChIKey is DCOFGKWHCBZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-13(2,3)7-4-8-9(14)5-10(15)11(16)12(8)17-6-7/h5,7,17H,4,6H2,1-3H3.
What are the key properties of 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline?
3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline has a molecular weight of 243.27 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,7,8-trifluoro-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 63386242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).