(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C16H20BrFN2O — CID 11965285

IUPAC(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)c(F)c1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H20BrFN2O/c17-14-6-5-12(10-15(14)18)16(21)20-9-3-4-13(20)11-19-7-1-2-8-19/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1
InChIKeyFNKHUGITZCOWTN-ZDUSSCGKSA-N
MW355.25 g/mol
LogP3.29
Rot. Bonds3

About (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11965285) has the molecular formula C16H20BrFN2O and a molecular weight of 355.25 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11965285
Molecular FormulaC16H20BrFN2O
Molecular Weight355.25 g/mol
Exact Mass354.07
IUPAC Name(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)c(F)c1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C16H20BrFN2O/c17-14-6-5-12(10-15(14)18)16(21)20-9-3-4-13(20)11-19-7-1-2-8-19/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1
InChIKeyFNKHUGITZCOWTN-ZDUSSCGKSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71884403
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11965285) is (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Br)c(F)c1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FNKHUGITZCOWTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrFN2O/c17-14-6-5-12(10-15(14)18)16(21)20-9-3-4-13(20)11-19-7-1-2-8-19/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1.
What are the key properties of (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 355.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11965285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).