2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid

C11H17F2NO3 — CID 167717063

IUPAC2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid
SMILESCC(=O)N(C)C(C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H17F2NO3/c1-7(15)14(2)9(10(16)17)8-3-5-11(12,13)6-4-8/h8-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyUWZIGQGBGJRDPM-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.74
Rot. Bonds3

About 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid

2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid (PubChem CID 167717063) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid
PubChem CID167717063
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid
SMILESCC(=O)N(C)C(C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H17F2NO3/c1-7(15)14(2)9(10(16)17)8-3-5-11(12,13)6-4-8/h8-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyUWZIGQGBGJRDPM-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid (CID 167717063) is 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid is CC(=O)N(C)C(C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
The InChIKey is UWZIGQGBGJRDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-7(15)14(2)9(10(16)17)8-3-5-11(12,13)6-4-8/h8-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid has a molecular weight of 249.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid is sourced from PubChem (CID 167717063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).