(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone

C12H15F2N3O — CID 79767871

IUPAC(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(F)ccc(N)c2F)CC1
InChIInChI=1S/C12H15F2N3O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(15)11(10)14/h2-3H,4-7,15H2,1H3
InChIKeyLSBJTQKRACQYQO-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.93
Rot. Bonds1

About (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone

(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 79767871) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID79767871
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(F)ccc(N)c2F)CC1
InChIInChI=1S/C12H15F2N3O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(15)11(10)14/h2-3H,4-7,15H2,1H3
InChIKeyLSBJTQKRACQYQO-UHFFFAOYSA-N
XLogP0.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041
(3-amino-2,6-difluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 79772864
(3-amino-2,6-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79773364
(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79773430
4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one
CID 79773177
(3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 79759552
(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 79772968
(3-amino-2,6-difluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 79773812
(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107122860
4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione
CID 79772834
(3-amino-2,6-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79772761
1-(3-amino-2,6-difluorobenzoyl)piperidine-3-carboxamide
CID 79768262

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone (CID 79767871) is (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c(F)ccc(N)c2F)CC1.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LSBJTQKRACQYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(15)11(10)14/h2-3H,4-7,15H2,1H3.
What are the key properties of (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone?
(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 255.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 79767871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).