[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

C17H19FN2O — CID 86862023

IUPAC[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)C2CC2c2cccc(F)c2)CC1
InChIInChI=1S/C17H19FN2O/c1-2-6-19-7-9-20(10-8-19)17(21)16-12-15(16)13-4-3-5-14(18)11-13/h1,3-5,11,15-16H,6-10,12H2
InChIKeyMNKKLJFGUPFCMF-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.71
Rot. Bonds3

About [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 86862023) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID86862023
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)C2CC2c2cccc(F)c2)CC1
InChIInChI=1S/C17H19FN2O/c1-2-6-19-7-9-20(10-8-19)17(21)16-12-15(16)13-4-3-5-14(18)11-13/h1,3-5,11,15-16H,6-10,12H2
InChIKeyMNKKLJFGUPFCMF-UHFFFAOYSA-N
XLogP1.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337801
(4-cyclopropylpiperazin-1-yl)-[2-(3-fluorophenyl)cyclopropyl]methanone
CID 71936510
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone
CID 97077260
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119412312
[2-(3-fluorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023626
2-[4-[2-(3-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 119248827
2-[(2R)-4-[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 124704965
[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 129380793
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110629306
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609165
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
2-[(2S)-1-[(1R,2R)-2-(3-fluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetamide
CID 124786387

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 86862023) is [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)C2CC2c2cccc(F)c2)CC1.
What is the InChIKey of [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is MNKKLJFGUPFCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-2-6-19-7-9-20(10-8-19)17(21)16-12-15(16)13-4-3-5-14(18)11-13/h1,3-5,11,15-16H,6-10,12H2.
What are the key properties of [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 286.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 86862023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).