(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

C13H16F2N2O2 — CID 79772878

IUPAC(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1ccc(F)c(C(=O)N2CCCCC2CO)c1F
InChIInChI=1S/C13H16F2N2O2/c14-9-4-5-10(16)12(15)11(9)13(19)17-6-2-1-3-8(17)7-18/h4-5,8,18H,1-3,6-7,16H2
InChIKeyCITINHUELMZKGD-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.53
Rot. Bonds2

About (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 79772878) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID79772878
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1ccc(F)c(C(=O)N2CCCCC2CO)c1F
InChIInChI=1S/C13H16F2N2O2/c14-9-4-5-10(16)12(15)11(9)13(19)17-6-2-1-3-8(17)7-18/h4-5,8,18H,1-3,6-7,16H2
InChIKeyCITINHUELMZKGD-UHFFFAOYSA-N
XLogP1.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2,6-difluorophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83053205
(2,6-difluoro-3-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 82815937
(3-amino-2,6-difluorophenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 79758114
[2-(aminomethyl)azepan-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 116640075
(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107123072
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
(5-amino-2-fluoro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103295962
(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79773430
(3-amino-4-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 105069483
1-(3-amino-2,6-difluorobenzoyl)piperidine-3-carboxamide
CID 79768262
(3-fluoro-4-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 64950702

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 79772878) is (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is Nc1ccc(F)c(C(=O)N2CCCCC2CO)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is CITINHUELMZKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-9-4-5-10(16)12(15)11(9)13(19)17-6-2-1-3-8(17)7-18/h4-5,8,18H,1-3,6-7,16H2.
What are the key properties of (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
(3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 270.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 79772878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).