4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid

C11H16F3NO3 — CID 43341456

IUPAC4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H16F3NO3/c1-7-2-4-10(5-3-7,9(17)18)15-8(16)6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIGWAHOMSZCRFBV-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.09
Rot. Bonds3

About 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 43341456) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
PubChem CID43341456
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H16F3NO3/c1-7-2-4-10(5-3-7,9(17)18)15-8(16)6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIGWAHOMSZCRFBV-UHFFFAOYSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid (CID 43341456) is 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)CC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is IGWAHOMSZCRFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-7-2-4-10(5-3-7,9(17)18)15-8(16)6-11(12,13)14/h7H,2-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 267.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43341456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).