3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride

C16H22ClFN2O — CID 126775432

IUPAC3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C=C(C)c2ccccc2F)C1.Cl
InChIInChI=1S/C16H21FN2O.ClH/c1-12(14-5-3-4-6-15(14)17)9-16(20)19-8-7-13(11-19)10-18-2;/h3-6,9,13,18H,7-8,10-11H2,1-2H3;1H
InChIKeyAAQYZXMXRNWWJR-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.72
Rot. Bonds4

About 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride

3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride (PubChem CID 126775432) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
PubChem CID126775432
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)C=C(C)c2ccccc2F)C1.Cl
InChIInChI=1S/C16H21FN2O.ClH/c1-12(14-5-3-4-6-15(14)17)9-16(20)19-8-7-13(11-19)10-18-2;/h3-6,9,13,18H,7-8,10-11H2,1-2H3;1H
InChIKeyAAQYZXMXRNWWJR-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 132965539
3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
CID 126778619
(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 132969898
(E)-3-(4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 132969878
2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
CID 126794392
(2-chloro-3-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 81461895
[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134753
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
(2,4-dichloro-5-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538592
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
CID 126781414
[2-(2,6-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539938
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126795108

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride?
The IUPAC name of 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride (CID 126775432) is 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride?
The canonical SMILES for 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride is CNCC1CCN(C(=O)C=C(C)c2ccccc2F)C1.Cl.
What is the InChIKey of 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride?
The InChIKey is AAQYZXMXRNWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O.ClH/c1-12(14-5-3-4-6-15(14)17)9-16(20)19-8-7-13(11-19)10-18-2;/h3-6,9,13,18H,7-8,10-11H2,1-2H3;1H.
What are the key properties of 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride?
3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride has a molecular weight of 312.82 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride is sourced from PubChem (CID 126775432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).