4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid

C10H15F3N2O4 — CID 113327945

IUPAC4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)NCCCC(F)(F)F)CCO1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)2-1-3-14-9(18)15-4-5-19-7(6-15)8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyBMWQFQSQCJWEPV-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.82
Rot. Bonds4

About 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid

4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid (PubChem CID 113327945) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid
PubChem CID113327945
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)NCCCC(F)(F)F)CCO1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)2-1-3-14-9(18)15-4-5-19-7(6-15)8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyBMWQFQSQCJWEPV-UHFFFAOYSA-N
XLogP0.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid (CID 113327945) is 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)NCCCC(F)(F)F)CCO1.
What is the InChIKey of 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid?
The InChIKey is BMWQFQSQCJWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c11-10(12,13)2-1-3-14-9(18)15-4-5-19-7(6-15)8(16)17/h7H,1-6H2,(H,14,18)(H,16,17).
What are the key properties of 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid?
4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid has a molecular weight of 284.23 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylcarbamoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 113327945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).