(2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone

C13H15ClF2N2O — CID 876193

IUPAC(2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl
InChIInChI=1S/C13H15ClF2N2O/c1-8-7-9(15)12(16)10(11(8)14)13(19)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3
InChIKeyHBPFWZIEFIBTSQ-UHFFFAOYSA-N
MW288.72 g/mol
LogP2.31
Rot. Bonds1

About (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone

(2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 876193) has the molecular formula C13H15ClF2N2O and a molecular weight of 288.72 g/mol. Its IUPAC name is (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID876193
Molecular FormulaC13H15ClF2N2O
Molecular Weight288.72 g/mol
Exact Mass288.08
IUPAC Name(2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl
InChIInChI=1S/C13H15ClF2N2O/c1-8-7-9(15)12(16)10(11(8)14)13(19)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3
InChIKeyHBPFWZIEFIBTSQ-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.72
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone (CID 876193) is (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone is Cc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl.
What is the InChIKey of (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HBPFWZIEFIBTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O/c1-8-7-9(15)12(16)10(11(8)14)13(19)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3.
What are the key properties of (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone?
(2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 288.72 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,6-difluoro-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 876193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).