2-tert-butyl-5,6,7-trifluoroquinolin-4-amine

C13H13F3N2 — CID 62811734

IUPAC2-tert-butyl-5,6,7-trifluoroquinolin-4-amine
SMILESCC(C)(C)c1cc(N)c2c(F)c(F)c(F)cc2n1
InChIInChI=1S/C13H13F3N2/c1-13(2,3)9-5-7(17)10-8(18-9)4-6(14)11(15)12(10)16/h4-5H,1-3H3,(H2,17,18)
InChIKeyRZZGBLBDTUWXAX-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.53
Rot. Bonds

About 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine

2-tert-butyl-5,6,7-trifluoroquinolin-4-amine (PubChem CID 62811734) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-5,6,7-trifluoroquinolin-4-amine
PubChem CID62811734
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-tert-butyl-5,6,7-trifluoroquinolin-4-amine
SMILESCC(C)(C)c1cc(N)c2c(F)c(F)c(F)cc2n1
InChIInChI=1S/C13H13F3N2/c1-13(2,3)9-5-7(17)10-8(18-9)4-6(14)11(15)12(10)16/h4-5H,1-3H3,(H2,17,18)
InChIKeyRZZGBLBDTUWXAX-UHFFFAOYSA-N
XLogP3.53
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine?
The IUPAC name of 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine (CID 62811734) is 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine.
What is the SMILES notation for 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine?
The canonical SMILES for 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine is CC(C)(C)c1cc(N)c2c(F)c(F)c(F)cc2n1.
What is the InChIKey of 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine?
The InChIKey is RZZGBLBDTUWXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c1-13(2,3)9-5-7(17)10-8(18-9)4-6(14)11(15)12(10)16/h4-5H,1-3H3,(H2,17,18).
What are the key properties of 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine?
2-tert-butyl-5,6,7-trifluoroquinolin-4-amine has a molecular weight of 254.25 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7-trifluoroquinolin-4-amine is sourced from PubChem (CID 62811734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).