4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

C14H18ClFN2O2 — CID 56706471

IUPAC4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCc1ccc(Cl)c(CN2CCN(C)C(C(=O)O)C2)c1F
InChIInChI=1S/C14H18ClFN2O2/c1-9-3-4-11(15)10(13(9)16)7-18-6-5-17(2)12(8-18)14(19)20/h3-4,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyCMHUZBZHXJFIRN-UHFFFAOYSA-N
MW300.76 g/mol
LogP1.99
Rot. Bonds3

About 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 56706471) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID56706471
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCc1ccc(Cl)c(CN2CCN(C)C(C(=O)O)C2)c1F
InChIInChI=1S/C14H18ClFN2O2/c1-9-3-4-11(15)10(13(9)16)7-18-6-5-17(2)12(8-18)14(19)20/h3-4,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyCMHUZBZHXJFIRN-UHFFFAOYSA-N
XLogP1.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid (CID 56706471) is 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid is Cc1ccc(Cl)c(CN2CCN(C)C(C(=O)O)C2)c1F.
What is the InChIKey of 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is CMHUZBZHXJFIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-9-3-4-11(15)10(13(9)16)7-18-6-5-17(2)12(8-18)14(19)20/h3-4,12H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid?
4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 300.76 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 56706471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).