4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid

C12H13ClFNO3 — CID 65067464

IUPAC4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Cl)c(F)c2)CCO1
InChIInChI=1S/C12H13ClFNO3/c13-9-2-1-8(5-10(9)14)6-15-3-4-18-11(7-15)12(16)17/h1-2,5,11H,3-4,6-7H2,(H,16,17)
InChIKeyRRPUMVMQWBMQBQ-UHFFFAOYSA-N
MW273.69 g/mol
LogP1.76
Rot. Bonds3

About 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid

4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid (PubChem CID 65067464) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid
PubChem CID65067464
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Cl)c(F)c2)CCO1
InChIInChI=1S/C12H13ClFNO3/c13-9-2-1-8(5-10(9)14)6-15-3-4-18-11(7-15)12(16)17/h1-2,5,11H,3-4,6-7H2,(H,16,17)
InChIKeyRRPUMVMQWBMQBQ-UHFFFAOYSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid (CID 65067464) is 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid is O=C(O)C1CN(Cc2ccc(Cl)c(F)c2)CCO1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid?
The InChIKey is RRPUMVMQWBMQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c13-9-2-1-8(5-10(9)14)6-15-3-4-18-11(7-15)12(16)17/h1-2,5,11H,3-4,6-7H2,(H,16,17).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid?
4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid has a molecular weight of 273.69 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 65067464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).