(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

C14H18BrFN2O2 — CID 66056634

IUPAC(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFN2O2/c1-17(2)7-10-6-11(19)8-18(10)14(20)12-5-9(15)3-4-13(12)16/h3-5,10-11,19H,6-8H2,1-2H3
InChIKeyUPUHGTISPDEAQA-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.73
Rot. Bonds3

About (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 66056634) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID66056634
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFN2O2/c1-17(2)7-10-6-11(19)8-18(10)14(20)12-5-9(15)3-4-13(12)16/h3-5,10-11,19H,6-8H2,1-2H3
InChIKeyUPUHGTISPDEAQA-UHFFFAOYSA-N
XLogP1.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056446
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone
CID 107031692
(4-bromo-2-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66051419
(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 82771776
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 66053923
1-[(5-bromo-2-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051648
1-(5-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60954721
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81288888
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 66054860
(2-amino-3-fluoro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 105386757
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 66053338
(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 81295352

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (CID 66056634) is (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is CN(C)CC1CC(O)CN1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is UPUHGTISPDEAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-17(2)7-10-6-11(19)8-18(10)14(20)12-5-9(15)3-4-13(12)16/h3-5,10-11,19H,6-8H2,1-2H3.
What are the key properties of (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 345.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 66056634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).