2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol

C11H12BrF2NO — CID 117471512

IUPAC2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
SMILESOc1cc(F)c(CC2CCCN2)c(F)c1Br
InChIInChI=1S/C11H12BrF2NO/c12-10-9(16)5-8(13)7(11(10)14)4-6-2-1-3-15-6/h5-6,15-16H,1-4H2
InChIKeyODHXZAADSVYORQ-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.73
Rot. Bonds2

About 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol

2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol (PubChem CID 117471512) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol.

Molecular Properties

Compound Name2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
PubChem CID117471512
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
SMILESOc1cc(F)c(CC2CCCN2)c(F)c1Br
InChIInChI=1S/C11H12BrF2NO/c12-10-9(16)5-8(13)7(11(10)14)4-6-2-1-3-15-6/h5-6,15-16H,1-4H2
InChIKeyODHXZAADSVYORQ-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2,5,6-trifluorophenyl)methyl]pyrrolidine
CID 117118294
4-bromo-3,5-dimethyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 84812962
3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol
CID 117483454
3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117301523
2-[(3-bromo-5-fluoro-2,6-dimethylphenyl)methyl]pyrrolidine
CID 84813703
3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117432721
2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117385518
4-bromo-2-fluoro-3-methoxy-6-(pyrrolidin-2-ylmethyl)phenol
CID 117489185
4-chloro-3,6-difluoro-2-(piperidin-2-ylmethyl)phenol
CID 117409121

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol?
The IUPAC name of 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol (CID 117471512) is 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol.
What is the SMILES notation for 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol?
The canonical SMILES for 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol is Oc1cc(F)c(CC2CCCN2)c(F)c1Br.
What is the InChIKey of 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol?
The InChIKey is ODHXZAADSVYORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO/c12-10-9(16)5-8(13)7(11(10)14)4-6-2-1-3-15-6/h5-6,15-16H,1-4H2.
What are the key properties of 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol?
2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol has a molecular weight of 292.12 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol is sourced from PubChem (CID 117471512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).