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'}

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Related Compounds

5-bromo-6-fluoro-3,3-dimethyl-1,2-dihydroindole;hydrochloride
CID 136576261
7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115429310
6-bromo-7-fluoro-3-(methoxymethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 116739838
7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline
CID 116739867
6-bromo-7-fluoro-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoxaline
CID 81082002
4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde
CID 174623695
7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523606
7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 116739886
6-bromo-3-cyclohexyl-7-fluoro-3,4-dihydro-1H-quinoxalin-2-one
CID 116739803
3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one
CID 79295859
7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115431525
7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290887

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).