(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H15ClFNO3 — CID 110023450

IUPAC(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(F)cc(Cl)c2O)C1
InChIInChI=1S/C13H15ClFNO3/c1-7(17)8-2-3-16(6-8)13(19)10-4-9(15)5-11(14)12(10)18/h4-5,7-8,17-18H,2-3,6H2,1H3
InChIKeyDNOPWPBFTQLDCB-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.03
Rot. Bonds2

About (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 110023450) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID110023450
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(F)cc(Cl)c2O)C1
InChIInChI=1S/C13H15ClFNO3/c1-7(17)8-2-3-16(6-8)13(19)10-4-9(15)5-11(14)12(10)18/h4-5,7-8,17-18H,2-3,6H2,1H3
InChIKeyDNOPWPBFTQLDCB-UHFFFAOYSA-N
XLogP2.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-hydroxynaphthalen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023322
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
(5-fluoro-2-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023665
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 112627290
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627419
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
(4-chloro-6-methyl-3-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624918
(2,4-dichloro-6-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023032
2-(2-chloro-4-fluorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023883
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 110023450) is (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2cc(F)cc(Cl)c2O)C1.
What is the InChIKey of (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DNOPWPBFTQLDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-7(17)8-2-3-16(6-8)13(19)10-4-9(15)5-11(14)12(10)18/h4-5,7-8,17-18H,2-3,6H2,1H3.
What are the key properties of (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 287.72 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110023450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).