5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine

C12H9BrF4N2 — CID 102854981

IUPAC5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine
SMILESCCNc1cc(C(F)F)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C12H9BrF4N2/c1-2-18-7-4-8(12(16)17)19-11-6(15)3-5(14)10(13)9(7)11/h3-4,12H,2H2,1H3,(H,18,19)
InChIKeyMLUMRHNRWDVZPM-UHFFFAOYSA-N
MW337.11 g/mol
LogP4.64
Rot. Bonds3

About 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine

5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine (PubChem CID 102854981) has the molecular formula C12H9BrF4N2 and a molecular weight of 337.11 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine
PubChem CID102854981
Molecular FormulaC12H9BrF4N2
Molecular Weight337.11 g/mol
Exact Mass335.99
IUPAC Name5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine
SMILESCCNc1cc(C(F)F)nc2c(F)cc(F)c(Br)c12
InChIInChI=1S/C12H9BrF4N2/c1-2-18-7-4-8(12(16)17)19-11-6(15)3-5(14)10(13)9(7)11/h3-4,12H,2H2,1H3,(H,18,19)
InChIKeyMLUMRHNRWDVZPM-UHFFFAOYSA-N
XLogP4.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine?
The IUPAC name of 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine (CID 102854981) is 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine.
What is the SMILES notation for 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine?
The canonical SMILES for 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine is CCNc1cc(C(F)F)nc2c(F)cc(F)c(Br)c12.
What is the InChIKey of 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine?
The InChIKey is MLUMRHNRWDVZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2/c1-2-18-7-4-8(12(16)17)19-11-6(15)3-5(14)10(13)9(7)11/h3-4,12H,2H2,1H3,(H,18,19).
What are the key properties of 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine?
5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine has a molecular weight of 337.11 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethyl)-N-ethyl-6,8-difluoroquinolin-4-amine is sourced from PubChem (CID 102854981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).