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

C14H16ClF2NO — CID 2872242

IUPAC(2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1Cl
InChIInChI=1S/C14H16ClF2NO/c1-8-7-10(16)13(17)11(12(8)15)14(19)18-6-4-3-5-9(18)2/h7,9H,3-6H2,1-2H3
InChIKeyNXPGHOPHBLZKAI-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.94
Rot. Bonds1

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

(2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 2872242) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID2872242
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name(2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1Cl
InChIInChI=1S/C14H16ClF2NO/c1-8-7-10(16)13(17)11(12(8)15)14(19)18-6-4-3-5-9(18)2/h7,9H,3-6H2,1-2H3
InChIKeyNXPGHOPHBLZKAI-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone (CID 2872242) is (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone is Cc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1Cl.
What is the InChIKey of (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is NXPGHOPHBLZKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c1-8-7-10(16)13(17)11(12(8)15)14(19)18-6-4-3-5-9(18)2/h7,9H,3-6H2,1-2H3.
What are the key properties of (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone?
(2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 287.74 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,6-difluoro-3-methylphenyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2872242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).