1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol

C13H16ClF2NO2 — CID 167960343

IUPAC1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
SMILESOCC1CC(F)(F)CN1CC(O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClF2NO2/c14-10-3-1-2-9(4-10)12(19)6-17-8-13(15,16)5-11(17)7-18/h1-4,11-12,18-19H,5-8H2
InChIKeyDVDOXOGTFJQUPE-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.08
Rot. Bonds4

About 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol

1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol (PubChem CID 167960343) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
PubChem CID167960343
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.72 g/mol
Exact Mass291.08
IUPAC Name1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
SMILESOCC1CC(F)(F)CN1CC(O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClF2NO2/c14-10-3-1-2-9(4-10)12(19)6-17-8-13(15,16)5-11(17)7-18/h1-4,11-12,18-19H,5-8H2
InChIKeyDVDOXOGTFJQUPE-UHFFFAOYSA-N
XLogP2.08
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 111969239
1-(3-aminophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 62264924
(1R)-1-(3,4-difluorophenyl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 95334420
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 111487644
N-[1-[2-(3-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 71986979
1-(3-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 3668416
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983
3-chloro-1-(3-chlorophenyl)propan-1-ol
CID 22621587
1-(3-chlorophenyl)-2-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]ethanol
CID 110019592
1-(3-chlorophenyl)-2-propan-2-ylsulfanylethanol
CID 65132101
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol (CID 167960343) is 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol is OCC1CC(F)(F)CN1CC(O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
The InChIKey is DVDOXOGTFJQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/c14-10-3-1-2-9(4-10)12(19)6-17-8-13(15,16)5-11(17)7-18/h1-4,11-12,18-19H,5-8H2.
What are the key properties of 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol?
1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol has a molecular weight of 291.72 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 167960343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).