(3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol

C11H13ClFNO2 — CID 86705583

IUPAC(3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](O)[C@@H](Oc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C11H13ClFNO2/c1-14-5-10(15)11(6-14)16-7-2-3-8(12)9(13)4-7/h2-4,10-11,15H,5-6H2,1H3/t10-,11+/m1/s1
InChIKeyZQRGFBFPIHIJOP-MNOVXSKESA-N
MW245.68 g/mol
LogP1.53
Rot. Bonds2

About (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol

(3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol (PubChem CID 86705583) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol
PubChem CID86705583
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name(3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](O)[C@@H](Oc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C11H13ClFNO2/c1-14-5-10(15)11(6-14)16-7-2-3-8(12)9(13)4-7/h2-4,10-11,15H,5-6H2,1H3/t10-,11+/m1/s1
InChIKeyZQRGFBFPIHIJOP-MNOVXSKESA-N
XLogP1.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
trans-(1R,2R)-2-(4-chloro-3-fluorophenoxy)cyclohexan-1-ol
CID 102732681
1-chloro-4-(2-ethylcyclohexyl)oxy-2-fluorobenzene
CID 82726671
4-(4-chloro-3-fluorophenoxy)-1,2,2,6,6-pentamethylpiperidine;hydrochloride
CID 67046012
1-chloro-2-fluoro-4-(4-methylcyclohexyl)oxybenzene
CID 82727193
(1S,5R)-3-(4-chloro-3-fluorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 68861426
(3R,4R)-4-(3,4-dimethylphenoxy)-1-methylpiperidin-3-ol
CID 13186898
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
(3R)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-propan-2-ylpyrrolidine
CID 138667866
2-(3-fluoro-4-methylphenoxy)cyclohexan-1-ol
CID 107170051
(4-chloro-3-fluorophenyl) carbonochloridate
CID 82717639
1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyrrolidine
CID 82727267

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol (CID 86705583) is (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol is CN1C[C@@H](O)[C@@H](Oc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol?
The InChIKey is ZQRGFBFPIHIJOP-MNOVXSKESA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-14-5-10(15)11(6-14)16-7-2-3-8(12)9(13)4-7/h2-4,10-11,15H,5-6H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol?
(3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol has a molecular weight of 245.68 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chloro-3-fluorophenoxy)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 86705583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).