7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde

C12H13BrFNO — CID 175372878

IUPAC7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde
SMILESCC1(C)CC(C=O)Nc2cc(Br)c(F)cc21
InChIInChI=1S/C12H13BrFNO/c1-12(2)5-7(6-16)15-11-4-9(13)10(14)3-8(11)12/h3-4,6-7,15H,5H2,1-2H3
InChIKeyWMOLIYNDKSGMSG-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.25
Rot. Bonds1

About 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde

7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde (PubChem CID 175372878) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde.

Molecular Properties

Compound Name7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde
PubChem CID175372878
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde
SMILESCC1(C)CC(C=O)Nc2cc(Br)c(F)cc21
InChIInChI=1S/C12H13BrFNO/c1-12(2)5-7(6-16)15-11-4-9(13)10(14)3-8(11)12/h3-4,6-7,15H,5H2,1-2H3
InChIKeyWMOLIYNDKSGMSG-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde?
The IUPAC name of 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde (CID 175372878) is 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde.
What is the SMILES notation for 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde?
The canonical SMILES for 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde is CC1(C)CC(C=O)Nc2cc(Br)c(F)cc21.
What is the InChIKey of 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde?
The InChIKey is WMOLIYNDKSGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-12(2)5-7(6-16)15-11-4-9(13)10(14)3-8(11)12/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde?
7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde has a molecular weight of 286.14 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-2-carbaldehyde is sourced from PubChem (CID 175372878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).