1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid

C14H19BrFN3O2 — CID 66981688

IUPAC1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid
SMILESCCC1CC(C)(C(=O)O)CCN1C(F)c1ncc(Br)cn1
InChIInChI=1S/C14H19BrFN3O2/c1-3-10-6-14(2,13(20)21)4-5-19(10)11(16)12-17-7-9(15)8-18-12/h7-8,10-11H,3-6H2,1-2H3,(H,20,21)
InChIKeyZXTSZQJXBYTALT-UHFFFAOYSA-N
MW360.23 g/mol
LogP3.17
Rot. Bonds4

About 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid

1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid (PubChem CID 66981688) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid
PubChem CID66981688
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid
SMILESCCC1CC(C)(C(=O)O)CCN1C(F)c1ncc(Br)cn1
InChIInChI=1S/C14H19BrFN3O2/c1-3-10-6-14(2,13(20)21)4-5-19(10)11(16)12-17-7-9(15)8-18-12/h7-8,10-11H,3-6H2,1-2H3,(H,20,21)
InChIKeyZXTSZQJXBYTALT-UHFFFAOYSA-N
XLogP3.17
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid (CID 66981688) is 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid is CCC1CC(C)(C(=O)O)CCN1C(F)c1ncc(Br)cn1.
What is the InChIKey of 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
The InChIKey is ZXTSZQJXBYTALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-3-10-6-14(2,13(20)21)4-5-19(10)11(16)12-17-7-9(15)8-18-12/h7-8,10-11H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid?
1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid has a molecular weight of 360.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromopyrimidin-2-yl)-fluoromethyl]-2-ethyl-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66981688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).