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

C14H17BrFNO2 — CID 113354392

IUPAC(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCCC1CCCO
InChIInChI=1S/C14H17BrFNO2/c15-12-9-10(5-6-13(12)16)14(19)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2
InChIKeySCCBKJOISHCBEI-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.97
Rot. Bonds4

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

(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (PubChem CID 113354392) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
PubChem CID113354392
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCCC1CCCO
InChIInChI=1S/C14H17BrFNO2/c15-12-9-10(5-6-13(12)16)14(19)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2
InChIKeySCCBKJOISHCBEI-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186797
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933017
(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932949
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(4-amino-3-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107075139
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468235
(3-bromo-4-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855477
furan-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468240

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (CID 113354392) is (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(F)c(Br)c1)N1CCCC1CCCO.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The InChIKey is SCCBKJOISHCBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-12-9-10(5-6-13(12)16)14(19)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2.
What are the key properties of (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone has a molecular weight of 330.20 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 113354392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).