1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

C17H17BrF5N3O2 — CID 169126528

IUPAC1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(COc2nc(OCC(F)(F)F)c3cc(F)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C17H17BrF5N3O2/c1-26(2)6-16(3-4-16)7-28-15-24-13-9(5-10(19)11(18)12(13)20)14(25-15)27-8-17(21,22)23/h5H,3-4,6-8H2,1-2H3
InChIKeyABIGOZKYAVRSDF-UHFFFAOYSA-N
MW470.24 g/mol
LogP4.33
Rot. Bonds7

About 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine

1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (PubChem CID 169126528) has the molecular formula C17H17BrF5N3O2 and a molecular weight of 470.24 g/mol. Its IUPAC name is 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
PubChem CID169126528
Molecular FormulaC17H17BrF5N3O2
Molecular Weight470.24 g/mol
Exact Mass469.04
IUPAC Name1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(COc2nc(OCC(F)(F)F)c3cc(F)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C17H17BrF5N3O2/c1-26(2)6-16(3-4-16)7-28-15-24-13-9(5-10(19)11(18)12(13)20)14(25-15)27-8-17(21,22)23/h5H,3-4,6-8H2,1-2H3
InChIKeyABIGOZKYAVRSDF-UHFFFAOYSA-N
XLogP4.33
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine (CID 169126528) is 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is CN(C)CC1(COc2nc(OCC(F)(F)F)c3cc(F)c(Br)c(F)c3n2)CC1.
What is the InChIKey of 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is ABIGOZKYAVRSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF5N3O2/c1-26(2)6-16(3-4-16)7-28-15-24-13-9(5-10(19)11(18)12(13)20)14(25-15)27-8-17(21,22)23/h5H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine?
1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 470.24 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 169126528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).