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

C13H12BrF2NO — CID 106264984

IUPAC1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol
SMILESCC(O)c1cccn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NO/c1-8(18)12-3-2-6-17(12)7-9-11(15)5-4-10(14)13(9)16/h2-6,8,18H,7H2,1H3
InChIKeyQXJPHMZFYWYUHF-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.63
Rot. Bonds3

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

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol (PubChem CID 106264984) has the molecular formula C13H12BrF2NO and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol
PubChem CID106264984
Molecular FormulaC13H12BrF2NO
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol
SMILESCC(O)c1cccn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NO/c1-8(18)12-3-2-6-17(12)7-9-11(15)5-4-10(14)13(9)16/h2-6,8,18H,7H2,1H3
InChIKeyQXJPHMZFYWYUHF-UHFFFAOYSA-N
XLogP3.63
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]ethanol
CID 79107600
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylimidazole
CID 106269522
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
CID 106264831
1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol
CID 106265334
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-methylphenyl)ethanol
CID 106274418
1-[(3-bromo-2,6-difluorophenyl)methyl]-6-fluoroindole
CID 106270507
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
[1-[(3-bromo-2,6-difluorophenyl)methyl]indol-4-yl]methanamine
CID 106265006
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101628
2-(3-bromo-2,6-difluorophenyl)-1-(1H-imidazol-2-yl)ethanol
CID 106266549

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol?
The IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol (CID 106264984) is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol.
What is the SMILES notation for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol?
The canonical SMILES for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol is CC(O)c1cccn1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol?
The InChIKey is QXJPHMZFYWYUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO/c1-8(18)12-3-2-6-17(12)7-9-11(15)5-4-10(14)13(9)16/h2-6,8,18H,7H2,1H3.
What are the key properties of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol?
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-2-yl]ethanol has a molecular weight of 316.15 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 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-2-yl]ethanol is sourced from PubChem (CID 106264984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).