4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one

C12H14F3N3O2 — CID 63596842

IUPAC4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H14F3N3O2/c1-6-11(19)17-2-3-18(6)9-5-10(20-12(14)15)7(13)4-8(9)16/h4-6,12H,2-3,16H2,1H3,(H,17,19)
InChIKeyIUZLDPFTFYECKZ-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.33
Rot. Bonds3

About 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one

4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one (PubChem CID 63596842) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one
PubChem CID63596842
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H14F3N3O2/c1-6-11(19)17-2-3-18(6)9-5-10(20-12(14)15)7(13)4-8(9)16/h4-6,12H,2-3,16H2,1H3,(H,17,19)
InChIKeyIUZLDPFTFYECKZ-UHFFFAOYSA-N
XLogP1.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-2-(difluoromethyl)phenyl]-3-methylpiperazin-2-one
CID 63735832
4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
CID 104957827
4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
CID 103590402
4-(2-amino-4-fluoro-5-propan-2-yloxyphenyl)piperazin-2-one
CID 63592727
5-amino-6-(2-methyl-3-oxopiperazin-1-yl)-1,3-dihydroindol-2-one
CID 55216307
4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one
CID 63595562
4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
CID 63595630
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline
CID 115558830
3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 63605922
4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393057
4-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
CID 63606645
4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-3-methylpiperazin-2-one
CID 55216699

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one (CID 63596842) is 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one?
The InChIKey is IUZLDPFTFYECKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-6-11(19)17-2-3-18(6)9-5-10(20-12(14)15)7(13)4-8(9)16/h4-6,12H,2-3,16H2,1H3,(H,17,19).
What are the key properties of 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one?
4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one has a molecular weight of 289.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63596842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).