2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

C14H22F3NO3 — CID 104682094

IUPAC2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESCC(CCCNC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-9(13(20)21)5-4-8-18-12(19)10-6-2-3-7-11(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXVYAIRIXFOHUHS-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.97
Rot. Bonds6

About 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 104682094) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID104682094
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESCC(CCCNC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-9(13(20)21)5-4-8-18-12(19)10-6-2-3-7-11(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXVYAIRIXFOHUHS-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (CID 104682094) is 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is CC(CCCNC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is XVYAIRIXFOHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-9(13(20)21)5-4-8-18-12(19)10-6-2-3-7-11(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 104682094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).