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

C11H12BrF2NO — CID 84814975

IUPAC4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol
SMILESOc1cc(F)c(Br)c(F)c1CC1CCNC1
InChIInChI=1S/C11H12BrF2NO/c12-10-8(13)4-9(16)7(11(10)14)3-6-1-2-15-5-6/h4,6,15-16H,1-3,5H2
InChIKeyBQPDGGORKTYJGX-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.58
Rot. Bonds2

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

4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol (PubChem CID 84814975) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol.

Molecular Properties

Compound Name4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol
PubChem CID84814975
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol
SMILESOc1cc(F)c(Br)c(F)c1CC1CCNC1
InChIInChI=1S/C11H12BrF2NO/c12-10-8(13)4-9(16)7(11(10)14)3-6-1-2-15-5-6/h4,6,15-16H,1-3,5H2
InChIKeyBQPDGGORKTYJGX-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-fluoro-2-(pyrrolidin-3-ylmethyl)phenol
CID 84810264
2-bromo-4-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814288
2,4,5-trifluoro-3-(piperidin-4-ylmethyl)phenol
CID 117364513
2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84794176
5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol
CID 84809503
6-bromo-3,4-difluoro-2-(piperidin-4-ylmethyl)phenol
CID 117491239
4-bromo-2-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814289
2-fluoro-3-(piperidin-3-ylmethyl)benzene-1,4-diol
CID 84790076
4-fluoro-3-(piperidin-3-ylmethyl)benzene-1,2-diol
CID 117323650
4-chloro-2-fluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84793216
2-fluoro-4-(pyrrolidin-3-ylmethyl)benzene-1,3-diol
CID 84781540
3-[(2,6-difluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 84791339

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol?
The IUPAC name of 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol (CID 84814975) is 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol.
What is the SMILES notation for 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol?
The canonical SMILES for 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol is Oc1cc(F)c(Br)c(F)c1CC1CCNC1.
What is the InChIKey of 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol?
The InChIKey is BQPDGGORKTYJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO/c12-10-8(13)4-9(16)7(11(10)14)3-6-1-2-15-5-6/h4,6,15-16H,1-3,5H2.
What are the key properties of 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol?
4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol has a molecular weight of 292.12 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol is sourced from PubChem (CID 84814975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).