1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone

C12H11ClF4N2O — CID 135044768

IUPAC1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone
SMILESCC(=O)N1CC(CC(F)C(F)(F)F)c2ccc(Cl)nc21
InChIInChI=1S/C12H11ClF4N2O/c1-6(20)19-5-7(4-9(14)12(15,16)17)8-2-3-10(13)18-11(8)19/h2-3,7,9H,4-5H2,1H3
InChIKeyUXCNBAMYNGYVGP-UHFFFAOYSA-N
MW310.68 g/mol
LogP3.48
Rot. Bonds2

About 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone

1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone (PubChem CID 135044768) has the molecular formula C12H11ClF4N2O and a molecular weight of 310.68 g/mol. Its IUPAC name is 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone
PubChem CID135044768
Molecular FormulaC12H11ClF4N2O
Molecular Weight310.68 g/mol
Exact Mass310.05
IUPAC Name1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone
SMILESCC(=O)N1CC(CC(F)C(F)(F)F)c2ccc(Cl)nc21
InChIInChI=1S/C12H11ClF4N2O/c1-6(20)19-5-7(4-9(14)12(15,16)17)8-2-3-10(13)18-11(8)19/h2-3,7,9H,4-5H2,1H3
InChIKeyUXCNBAMYNGYVGP-UHFFFAOYSA-N
XLogP3.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3,3-Trifluoropropanoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 122227895
1-(2,3-Dihydropyrrolo[2,3-b]pyridin-1-yl)-2,3,3,3-tetrafluoropropan-1-one
CID 132568856
(2S)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2,3,3,3-tetrafluoropropan-1-one
CID 168334425
(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2,3,3,3-tetrafluoropropan-1-one
CID 168334426
1-Acetyl-4-methyl-6-chloro-7-azaindoline
CID 1205531
1-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
CID 20339551
1-Acetyl-4-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 58181341
4-[2-Chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid
CID 90014872
Tert-butyl 4-(2-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyridin-4-yl)piperidine-1-carboxylate
CID 90067487
1-[4-[2-Chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]ethanone
CID 117957749
tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 126705890
(2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one
CID 131971019

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone (CID 135044768) is 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone is CC(=O)N1CC(CC(F)C(F)(F)F)c2ccc(Cl)nc21.
What is the InChIKey of 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone?
The InChIKey is UXCNBAMYNGYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4N2O/c1-6(20)19-5-7(4-9(14)12(15,16)17)8-2-3-10(13)18-11(8)19/h2-3,7,9H,4-5H2,1H3.
What are the key properties of 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone?
1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone has a molecular weight of 310.68 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-3-(2,3,3,3-tetrafluoropropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 135044768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).