2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid

C11H17F2NO3 — CID 138628356

IUPAC2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESCC(=O)NC(CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-7(15)14-9(10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPJMDSOHQNUVOOO-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.79
Rot. Bonds4

About 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid

2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid (PubChem CID 138628356) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid
PubChem CID138628356
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESCC(=O)NC(CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-7(15)14-9(10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPJMDSOHQNUVOOO-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid (CID 138628356) is 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid is CC(=O)NC(CC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
The InChIKey is PJMDSOHQNUVOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-7(15)14-9(10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid?
2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid has a molecular weight of 249.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4,4-difluorocyclohexyl)propanoic acid is sourced from PubChem (CID 138628356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).