[1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine

C14H20ClFN2O — CID 120967322

IUPAC[1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(CCOc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H20ClFN2O/c1-14(9-17)4-5-18(10-14)6-7-19-13-3-2-11(16)8-12(13)15/h2-3,8H,4-7,9-10,17H2,1H3
InChIKeyFLDQAIHCOZYDPG-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.53
Rot. Bonds5

About [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine

[1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120967322) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120967322
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name[1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(CCOc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H20ClFN2O/c1-14(9-17)4-5-18(10-14)6-7-19-13-3-2-11(16)8-12(13)15/h2-3,8H,4-7,9-10,17H2,1H3
InChIKeyFLDQAIHCOZYDPG-UHFFFAOYSA-N
XLogP2.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120967322) is [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(CCOc2ccc(F)cc2Cl)C1.
What is the InChIKey of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is FLDQAIHCOZYDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-14(9-17)4-5-18(10-14)6-7-19-13-3-2-11(16)8-12(13)15/h2-3,8H,4-7,9-10,17H2,1H3.
What are the key properties of [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 286.78 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120967322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).