1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone

C15H15BrF3NO — CID 168956972

IUPAC1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone
SMILESCC(C)(C)Cn1cc(C(=O)C(F)F)c2cc(F)c(Br)cc21
InChIInChI=1S/C15H15BrF3NO/c1-15(2,3)7-20-6-9(13(21)14(18)19)8-4-11(17)10(16)5-12(8)20/h4-6,14H,7H2,1-3H3
InChIKeyKQXSJIFGOWVVRL-UHFFFAOYSA-N
MW362.19 g/mol
LogP5.04
Rot. Bonds3

About 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone

1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone (PubChem CID 168956972) has the molecular formula C15H15BrF3NO and a molecular weight of 362.19 g/mol. Its IUPAC name is 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone
PubChem CID168956972
Molecular FormulaC15H15BrF3NO
Molecular Weight362.19 g/mol
Exact Mass361.03
IUPAC Name1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone
SMILESCC(C)(C)Cn1cc(C(=O)C(F)F)c2cc(F)c(Br)cc21
InChIInChI=1S/C15H15BrF3NO/c1-15(2,3)7-20-6-9(13(21)14(18)19)8-4-11(17)10(16)5-12(8)20/h4-6,14H,7H2,1-3H3
InChIKeyKQXSJIFGOWVVRL-UHFFFAOYSA-N
XLogP5.04
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911636
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
CID 144912500
1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine
CID 174091244
(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine
CID 163614291
1-[1-(2,2-difluoroethyl)-5-fluoroindol-3-yl]ethanone
CID 118447216
ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158841276
2-[6-bromo-5-fluoro-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910623
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
1-(5-bromo-2,3-difluoro-4-methylphenyl)-2,2-difluoroethanone
CID 164895160
1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone
CID 171367762
(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine
CID 170347000

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone (CID 168956972) is 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone is CC(C)(C)Cn1cc(C(=O)C(F)F)c2cc(F)c(Br)cc21.
What is the InChIKey of 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone?
The InChIKey is KQXSJIFGOWVVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NO/c1-15(2,3)7-20-6-9(13(21)14(18)19)8-4-11(17)10(16)5-12(8)20/h4-6,14H,7H2,1-3H3.
What are the key properties of 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone?
1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone has a molecular weight of 362.19 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone is sourced from PubChem (CID 168956972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).