3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid

C13H21F2NO3 — CID 167170261

IUPAC3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid
SMILESCC(F)(F)C(=O)NC(C)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-12(11(18)19,16-10(17)13(2,14)15)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBTVISRXTRVQJLC-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.57
Rot. Bonds5

About 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid

3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid (PubChem CID 167170261) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid
PubChem CID167170261
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid
SMILESCC(F)(F)C(=O)NC(C)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-12(11(18)19,16-10(17)13(2,14)15)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBTVISRXTRVQJLC-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid?
The IUPAC name of 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid (CID 167170261) is 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid is CC(F)(F)C(=O)NC(C)(CC1CCCCC1)C(=O)O.
What is the InChIKey of 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid?
The InChIKey is BTVISRXTRVQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-12(11(18)19,16-10(17)13(2,14)15)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid?
3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid has a molecular weight of 277.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(2,2-difluoropropanoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 167170261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).