2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C15H22ClFN2O2 — CID 119539612

IUPAC2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)Oc2cccc(F)c2)C1.Cl
InChIInChI=1S/C15H21FN2O2.ClH/c1-11(20-14-5-3-4-13(16)8-14)15(19)18-7-6-12(10-18)9-17-2;/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3;1H
InChIKeyLJSGEIGDUCGYIE-UHFFFAOYSA-N
MW316.80 g/mol
LogP2.08
Rot. Bonds5

About 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119539612) has the molecular formula C15H22ClFN2O2 and a molecular weight of 316.80 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119539612
Molecular FormulaC15H22ClFN2O2
Molecular Weight316.80 g/mol
Exact Mass316.14
IUPAC Name2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)Oc2cccc(F)c2)C1.Cl
InChIInChI=1S/C15H21FN2O2.ClH/c1-11(20-14-5-3-4-13(16)8-14)15(19)18-7-6-12(10-18)9-17-2;/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3;1H
InChIKeyLJSGEIGDUCGYIE-UHFFFAOYSA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538803
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
2-(3-fluorophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81208010
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
N-[1-[2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]acetamide
CID 87005926
(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 125146491
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119546769
2-[(2S)-4-[(2R)-2-(3-fluorophenoxy)propanoyl]morpholin-2-yl]acetic acid
CID 125118657
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119539612) is 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)C(C)Oc2cccc(F)c2)C1.Cl.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is LJSGEIGDUCGYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2.ClH/c1-11(20-14-5-3-4-13(16)8-14)15(19)18-7-6-12(10-18)9-17-2;/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3;1H.
What are the key properties of 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 316.80 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119539612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).