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

C13H7BrF5NO — CID 106264971

IUPAC1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccn(Cc2c(F)ccc(Br)c2F)c1)C(F)(F)F
InChIInChI=1S/C13H7BrF5NO/c14-9-1-2-10(15)8(11(9)16)6-20-4-3-7(5-20)12(21)13(17,18)19/h1-5H,6H2
InChIKeyREKJDTVFDIEDSY-UHFFFAOYSA-N
MW368.10 g/mol
LogP4.32
Rot. Bonds3

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

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 106264971) has the molecular formula C13H7BrF5NO and a molecular weight of 368.10 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID106264971
Molecular FormulaC13H7BrF5NO
Molecular Weight368.10 g/mol
Exact Mass366.96
IUPAC Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccn(Cc2c(F)ccc(Br)c2F)c1)C(F)(F)F
InChIInChI=1S/C13H7BrF5NO/c14-9-1-2-10(15)8(11(9)16)6-20-4-3-7(5-20)12(21)13(17,18)19/h1-5H,6H2
InChIKeyREKJDTVFDIEDSY-UHFFFAOYSA-N
XLogP4.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 54.32
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-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 106264970
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 115983300
2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone
CID 107705749
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106265022
2,2,2-trifluoro-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]ethanone
CID 107045409
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole
CID 106269524
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 106269515
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone (CID 106264971) is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone is O=C(c1ccn(Cc2c(F)ccc(Br)c2F)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is REKJDTVFDIEDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF5NO/c14-9-1-2-10(15)8(11(9)16)6-20-4-3-7(5-20)12(21)13(17,18)19/h1-5H,6H2.
What are the key properties of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 368.10 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 106264971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).