(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C13H17F2N3O2 — CID 79773430

IUPAC(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESNc1ccc(F)c(C(=O)N2CCN(CCO)CC2)c1F
InChIInChI=1S/C13H17F2N3O2/c14-9-1-2-10(16)12(15)11(9)13(20)18-5-3-17(4-6-18)7-8-19/h1-2,19H,3-8,16H2
InChIKeyBSCQXDOEXJUGIM-UHFFFAOYSA-N
MW285.29 g/mol
LogP0.30
Rot. Bonds3

About (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 79773430) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID79773430
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESNc1ccc(F)c(C(=O)N2CCN(CCO)CC2)c1F
InChIInChI=1S/C13H17F2N3O2/c14-9-1-2-10(16)12(15)11(9)13(20)18-5-3-17(4-6-18)7-8-19/h1-2,19H,3-8,16H2
InChIKeyBSCQXDOEXJUGIM-UHFFFAOYSA-N
XLogP0.30
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.30
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

(3-amino-2,6-difluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 79772864
(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871
(3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 79759552
(3-amino-2,6-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79773364
4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one
CID 79773177
(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 79772968
[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815621
(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 114560153
(3-amino-2,6-difluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 79773812
(3-amino-5-fluoro-4-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60862196
4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione
CID 79772834
(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 79773430) is (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is Nc1ccc(F)c(C(=O)N2CCN(CCO)CC2)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is BSCQXDOEXJUGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-9-1-2-10(16)12(15)11(9)13(20)18-5-3-17(4-6-18)7-8-19/h1-2,19H,3-8,16H2.
What are the key properties of (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 285.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 79773430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).