2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide

C13H16F2N4O2 — CID 77011940

IUPAC2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CCN(C(=O)c2cc(F)ccc2F)CC1)=NO
InChIInChI=1S/C13H16F2N4O2/c14-9-1-2-11(15)10(7-9)13(20)19-5-3-18(4-6-19)8-12(16)17-21/h1-2,7,21H,3-6,8H2,(H2,16,17)
InChIKeyRVOVTKDUAUOEOE-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.47
Rot. Bonds3

About 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide

2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 77011940) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
PubChem CID77011940
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CCN(C(=O)c2cc(F)ccc2F)CC1)=NO
InChIInChI=1S/C13H16F2N4O2/c14-9-1-2-11(15)10(7-9)13(20)19-5-3-18(4-6-19)8-12(16)17-21/h1-2,7,21H,3-6,8H2,(H2,16,17)
InChIKeyRVOVTKDUAUOEOE-UHFFFAOYSA-N
XLogP0.47
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336111
2-[4-(2-bromo-4-chlorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 107992491
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 107016252
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
N'-hydroxy-2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]ethanimidamide
CID 107672471
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77012051
2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77064947
2-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 106855786
2-[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 102802160
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide (CID 77011940) is 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide is NC(CN1CCN(C(=O)c2cc(F)ccc2F)CC1)=NO.
What is the InChIKey of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is RVOVTKDUAUOEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c14-9-1-2-11(15)10(7-9)13(20)19-5-3-18(4-6-19)8-12(16)17-21/h1-2,7,21H,3-6,8H2,(H2,16,17).
What are the key properties of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide?
2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 298.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77011940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).