7-bromo-2-(trifluoromethyl)quinoline;quinoline

C19H12BrF3N2 — CID 174900044

IUPAC7-bromo-2-(trifluoromethyl)quinoline;quinoline
SMILESFC(F)(F)c1ccc2ccc(Br)cc2n1.c1ccc2ncccc2c1
InChIInChI=1S/C10H5BrF3N.C9H7N/c11-7-3-1-6-2-4-9(10(12,13)14)15-8(6)5-7;1-2-6-9-8(4-1)5-3-7-10-9/h1-5H;1-7H
InChIKeyBXISESGOIRMRKH-UHFFFAOYSA-N
MW405.22 g/mol
LogP6.25
Rot. Bonds

About 7-bromo-2-(trifluoromethyl)quinoline;quinoline

7-bromo-2-(trifluoromethyl)quinoline;quinoline (PubChem CID 174900044) has the molecular formula C19H12BrF3N2 and a molecular weight of 405.22 g/mol. Its IUPAC name is 7-bromo-2-(trifluoromethyl)quinoline;quinoline.

Molecular Properties

Compound Name7-bromo-2-(trifluoromethyl)quinoline;quinoline
PubChem CID174900044
Molecular FormulaC19H12BrF3N2
Molecular Weight405.22 g/mol
Exact Mass404.01
IUPAC Name7-bromo-2-(trifluoromethyl)quinoline;quinoline
SMILESFC(F)(F)c1ccc2ccc(Br)cc2n1.c1ccc2ncccc2c1
InChIInChI=1S/C10H5BrF3N.C9H7N/c11-7-3-1-6-2-4-9(10(12,13)14)15-8(6)5-7;1-2-6-9-8(4-1)5-3-7-10-9/h1-5H;1-7H
InChIKeyBXISESGOIRMRKH-UHFFFAOYSA-N
XLogP6.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.22
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(trifluoromethyl)quinoline;quinoline?
The IUPAC name of 7-bromo-2-(trifluoromethyl)quinoline;quinoline (CID 174900044) is 7-bromo-2-(trifluoromethyl)quinoline;quinoline.
What is the SMILES notation for 7-bromo-2-(trifluoromethyl)quinoline;quinoline?
The canonical SMILES for 7-bromo-2-(trifluoromethyl)quinoline;quinoline is FC(F)(F)c1ccc2ccc(Br)cc2n1.c1ccc2ncccc2c1.
What is the InChIKey of 7-bromo-2-(trifluoromethyl)quinoline;quinoline?
The InChIKey is BXISESGOIRMRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N.C9H7N/c11-7-3-1-6-2-4-9(10(12,13)14)15-8(6)5-7;1-2-6-9-8(4-1)5-3-7-10-9/h1-5H;1-7H.
What are the key properties of 7-bromo-2-(trifluoromethyl)quinoline;quinoline?
7-bromo-2-(trifluoromethyl)quinoline;quinoline has a molecular weight of 405.22 g/mol, XLogP of 6.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(trifluoromethyl)quinoline;quinoline is sourced from PubChem (CID 174900044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).