4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

C14H22F3NO3 — CID 104621976

IUPAC4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H22F3NO3/c1-13(2,8-7-11(19)20)18-12(21)9-5-3-4-6-10(9)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeySTQNCVSVFTVXQT-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.11
Rot. Bonds5

About 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 104621976) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID104621976
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H22F3NO3/c1-13(2,8-7-11(19)20)18-12(21)9-5-3-4-6-10(9)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeySTQNCVSVFTVXQT-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (CID 104621976) is 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is STQNCVSVFTVXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-13(2,8-7-11(19)20)18-12(21)9-5-3-4-6-10(9)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 104621976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).