[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone

C18H21FN2O3 — CID 42946468

IUPAC[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCN(c2ccc(C(C)O)cc2F)CC1
InChIInChI=1S/C18H21FN2O3/c1-12-5-10-24-17(12)18(23)21-8-6-20(7-9-21)16-4-3-14(13(2)22)11-15(16)19/h3-5,10-11,13,22H,6-9H2,1-2H3
InChIKeyUUFFWIZNBVBQLC-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.74
Rot. Bonds3

About [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone

[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 42946468) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone
PubChem CID42946468
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCN(c2ccc(C(C)O)cc2F)CC1
InChIInChI=1S/C18H21FN2O3/c1-12-5-10-24-17(12)18(23)21-8-6-20(7-9-21)16-4-3-14(13(2)22)11-15(16)19/h3-5,10-11,13,22H,6-9H2,1-2H3
InChIKeyUUFFWIZNBVBQLC-UHFFFAOYSA-N
XLogP2.74
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
(3-methylfuran-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111102
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 51240546
1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-ol
CID 43506027
(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941064
[4-(3-aminophenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 43461716
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510
[4-(3-methylfuran-2-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 47024563
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone (CID 42946468) is [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CCN(c2ccc(C(C)O)cc2F)CC1.
What is the InChIKey of [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is UUFFWIZNBVBQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-12-5-10-24-17(12)18(23)21-8-6-20(7-9-21)16-4-3-14(13(2)22)11-15(16)19/h3-5,10-11,13,22H,6-9H2,1-2H3.
What are the key properties of [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 332.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 42946468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).