[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone

C15H12BrF2NO — CID 106264970

IUPAC[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1ccn(Cc2c(F)ccc(Br)c2F)c1)C1CC1
InChIInChI=1S/C15H12BrF2NO/c16-12-3-4-13(17)11(14(12)18)8-19-6-5-10(7-19)15(20)9-1-2-9/h3-7,9H,1-2,8H2
InChIKeyQCCLJCIUAOEPRD-UHFFFAOYSA-N
MW340.17 g/mol
LogP4.17
Rot. Bonds4

About [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone

[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone (PubChem CID 106264970) has the molecular formula C15H12BrF2NO and a molecular weight of 340.17 g/mol. Its IUPAC name is [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
PubChem CID106264970
Molecular FormulaC15H12BrF2NO
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1ccn(Cc2c(F)ccc(Br)c2F)c1)C1CC1
InChIInChI=1S/C15H12BrF2NO/c16-12-3-4-13(17)11(14(12)18)8-19-6-5-10(7-19)15(20)9-1-2-9/h3-7,9H,1-2,8H2
InChIKeyQCCLJCIUAOEPRD-UHFFFAOYSA-N
XLogP4.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 106264971
[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 103047356
cyclopropyl-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]methanone
CID 79097570
cyclopropyl-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]methanone
CID 79097333
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone
CID 115515021
cyclopropyl-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]methanone
CID 79097838
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
cyclopropyl-[1-[2-(dimethylamino)ethyl]pyrrol-3-yl]methanone
CID 79097328

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone (CID 106264970) is [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone is O=C(c1ccn(Cc2c(F)ccc(Br)c2F)c1)C1CC1.
What is the InChIKey of [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The InChIKey is QCCLJCIUAOEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO/c16-12-3-4-13(17)11(14(12)18)8-19-6-5-10(7-19)15(20)9-1-2-9/h3-7,9H,1-2,8H2.
What are the key properties of [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone has a molecular weight of 340.17 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 106264970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).