1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol

C17H16BrF2NO2 — CID 171062201

IUPAC1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol
SMILESOC1CCN(c2cc(Br)c(OCc3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C17H16BrF2NO2/c18-14-7-16(21-6-5-13(22)9-21)15(20)8-17(14)23-10-11-1-3-12(19)4-2-11/h1-4,7-8,13,22H,5-6,9-10H2
InChIKeyBSJSHTVTJHVDAZ-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.88
Rot. Bonds4

About 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol

1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol (PubChem CID 171062201) has the molecular formula C17H16BrF2NO2 and a molecular weight of 384.22 g/mol. Its IUPAC name is 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol
PubChem CID171062201
Molecular FormulaC17H16BrF2NO2
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol
SMILESOC1CCN(c2cc(Br)c(OCc3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C17H16BrF2NO2/c18-14-7-16(21-6-5-13(22)9-21)15(20)8-17(14)23-10-11-1-3-12(19)4-2-11/h1-4,7-8,13,22H,5-6,9-10H2
InChIKeyBSJSHTVTJHVDAZ-UHFFFAOYSA-N
XLogP3.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-chlorophenyl)methoxy]-2,5-difluorophenyl]pyrrolidin-3-ol
CID 171062182
(3R)-1-[6-[(3,4-difluorophenyl)methoxy]pyridazin-3-yl]pyrrolidin-3-ol
CID 171062169
(3R)-1-(2-bromo-5-fluorophenyl)piperidin-3-ol
CID 170753354
1-(4-amino-2-fluoro-5-methoxyphenyl)pyrrolidin-3-ol
CID 107259191
(3S)-1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-ol
CID 129411689
[2-[(4-fluorophenyl)methoxy]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878351
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688
1-(2,5-difluorophenyl)piperidin-4-ol
CID 141069702
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287
1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol
CID 62941166
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100
1-(4-amino-2-bromophenyl)pyrrolidin-3-ol
CID 62917357

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol (CID 171062201) is 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol is OC1CCN(c2cc(Br)c(OCc3ccc(F)cc3)cc2F)C1.
What is the InChIKey of 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol?
The InChIKey is BSJSHTVTJHVDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO2/c18-14-7-16(21-6-5-13(22)9-21)15(20)8-17(14)23-10-11-1-3-12(19)4-2-11/h1-4,7-8,13,22H,5-6,9-10H2.
What are the key properties of 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol?
1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol has a molecular weight of 384.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 171062201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).