2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine

C13H17ClFNO — CID 90124018

IUPAC2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)C1c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO/c1-3-16-8-7-11(17-2)13(16)9-5-4-6-10(14)12(9)15/h4-6,11,13H,3,7-8H2,1-2H3
InChIKeyMDNDADAUWFGCRJ-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.26
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine

2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine (PubChem CID 90124018) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
PubChem CID90124018
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)C1c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO/c1-3-16-8-7-11(17-2)13(16)9-5-4-6-10(14)12(9)15/h4-6,11,13H,3,7-8H2,1-2H3
InChIKeyMDNDADAUWFGCRJ-UHFFFAOYSA-N
XLogP3.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Oxazolidine, 3-(m-chloro-alpha-ethylbenzyl)-, hydrochloride
CID 3056573
1-Benzyl-3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
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1-Benzyl-3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 67402567
1-Benzyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine
CID 67403407
1-(3-chloro-4-fluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 103042996
3-[(5-Chloro-2-fluorophenyl)methyl]-1,5-dimethylpyrrolidin-3-ol
CID 103047720
3-[(5-Chloro-2-fluorophenyl)methyl]-1-cyclopropyl-5-methylpyrrolidin-3-ol
CID 103047794
1-(5-Chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 103048270
1-(5-Chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-ol
CID 103048276
1-(5-Chloro-2-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-ol
CID 103048281
1-(5-chloro-2-fluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 103049114
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CID 103049124

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine (CID 90124018) is 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine is CCN1CCC(OC)C1c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The InChIKey is MDNDADAUWFGCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-16-8-7-11(17-2)13(16)9-5-4-6-10(14)12(9)15/h4-6,11,13H,3,7-8H2,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine has a molecular weight of 257.74 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-ethyl-3-methoxypyrrolidine is sourced from PubChem (CID 90124018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).