1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol

C11H10BrF4NO — CID 122152705

IUPAC1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2c(F)c(F)c(Br)c(F)c2F)C1
InChIInChI=1S/C11H10BrF4NO/c12-7-10(15)8(13)6(9(14)11(7)16)4-17-2-1-5(18)3-17/h5,18H,1-4H2
InChIKeyJAJYADGFBCFIKV-UHFFFAOYSA-N
MW328.10 g/mol
LogP2.57
Rot. Bonds2

About 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol

1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol (PubChem CID 122152705) has the molecular formula C11H10BrF4NO and a molecular weight of 328.10 g/mol. Its IUPAC name is 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol
PubChem CID122152705
Molecular FormulaC11H10BrF4NO
Molecular Weight328.10 g/mol
Exact Mass326.99
IUPAC Name1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2c(F)c(F)c(Br)c(F)c2F)C1
InChIInChI=1S/C11H10BrF4NO/c12-7-10(15)8(13)6(9(14)11(7)16)4-17-2-1-5(18)3-17/h5,18H,1-4H2
InChIKeyJAJYADGFBCFIKV-UHFFFAOYSA-N
XLogP2.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.10
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol (CID 122152705) is 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol is OC1CCN(Cc2c(F)c(F)c(Br)c(F)c2F)C1.
What is the InChIKey of 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol?
The InChIKey is JAJYADGFBCFIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF4NO/c12-7-10(15)8(13)6(9(14)11(7)16)4-17-2-1-5(18)3-17/h5,18H,1-4H2.
What are the key properties of 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol?
1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol has a molecular weight of 328.10 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 122152705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).