2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid

C11H5BrF3NO2 — CID 11120769

IUPAC2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c(C(F)(F)F)cc(Br)nc12
InChIInChI=1S/C11H5BrF3NO2/c12-8-4-7(11(13,14)15)5-2-1-3-6(10(17)18)9(5)16-8/h1-4H,(H,17,18)
InChIKeyBLFFDHBTAVDNLS-UHFFFAOYSA-N
MW320.06 g/mol
LogP3.71
Rot. Bonds1

About 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid

2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid (PubChem CID 11120769) has the molecular formula C11H5BrF3NO2 and a molecular weight of 320.06 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid
PubChem CID11120769
Molecular FormulaC11H5BrF3NO2
Molecular Weight320.06 g/mol
Exact Mass318.95
IUPAC Name2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c(C(F)(F)F)cc(Br)nc12
InChIInChI=1S/C11H5BrF3NO2/c12-8-4-7(11(13,14)15)5-2-1-3-6(10(17)18)9(5)16-8/h1-4H,(H,17,18)
InChIKeyBLFFDHBTAVDNLS-UHFFFAOYSA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid
CID 142668987
2-chloro-5-(trifluoromethyl)quinoline-3-carboxylic acid
CID 87479875
2-(2-chlorophenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 3991118
4-bromoquinoline-8-carboxylic acid
CID 71742974
2-bromo-4,5-bis(trifluoromethyl)benzoic acid
CID 118801484
2-bromoquinoline-5-carboxylic acid
CID 174440420
5,7-dibromonaphthalene-1-carboxylic acid
CID 15169765
6-(trifluoromethyl)phenanthrene-1-carboxylic acid
CID 625892
6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 133087730
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
3,4-dibromo-2-methyl-8-(trifluoromethyl)quinoline
CID 121236040
4-bromo-6-fluoro-2-(trifluoromethyl)quinoline-8-carboxylic acid
CID 84820533

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid?
The IUPAC name of 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid (CID 11120769) is 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid.
What is the SMILES notation for 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid?
The canonical SMILES for 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid is O=C(O)c1cccc2c(C(F)(F)F)cc(Br)nc12.
What is the InChIKey of 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid?
The InChIKey is BLFFDHBTAVDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2/c12-8-4-7(11(13,14)15)5-2-1-3-6(10(17)18)9(5)16-8/h1-4H,(H,17,18).
What are the key properties of 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid?
2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid has a molecular weight of 320.06 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid is sourced from PubChem (CID 11120769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).