1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid

C12H18F3NO3 — CID 120540447

IUPAC1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CCC(F)(F)F)C1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18F3NO3/c1-16(9(17)5-8-12(13,14)15)11(10(18)19)6-3-2-4-7-11/h2-8H2,1H3,(H,18,19)
InChIKeyBTYXSJFLLWDDEX-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.57
Rot. Bonds4

About 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid

1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120540447) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120540447
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CCC(F)(F)F)C1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18F3NO3/c1-16(9(17)5-8-12(13,14)15)11(10(18)19)6-3-2-4-7-11/h2-8H2,1H3,(H,18,19)
InChIKeyBTYXSJFLLWDDEX-UHFFFAOYSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid (CID 120540447) is 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)CCC(F)(F)F)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is BTYXSJFLLWDDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-16(9(17)5-8-12(13,14)15)11(10(18)19)6-3-2-4-7-11/h2-8H2,1H3,(H,18,19).
What are the key properties of 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).