3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol

C12H15BrFNO — CID 62975241

IUPAC3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol
SMILESCN1CCC(O)(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H15BrFNO/c1-15-5-4-12(16,8-15)7-9-2-3-11(14)10(13)6-9/h2-3,6,16H,4-5,7-8H2,1H3
InChIKeyHFCPMTBBPCTWDX-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.20
Rot. Bonds2

About 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol

3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol (PubChem CID 62975241) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol
PubChem CID62975241
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol
SMILESCN1CCC(O)(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H15BrFNO/c1-15-5-4-12(16,8-15)7-9-2-3-11(14)10(13)6-9/h2-3,6,16H,4-5,7-8H2,1H3
InChIKeyHFCPMTBBPCTWDX-UHFFFAOYSA-N
XLogP2.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol (CID 62975241) is 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol is CN1CCC(O)(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol?
The InChIKey is HFCPMTBBPCTWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-15-5-4-12(16,8-15)7-9-2-3-11(14)10(13)6-9/h2-3,6,16H,4-5,7-8H2,1H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol?
3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol has a molecular weight of 288.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 62975241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).