5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

C13H20F3NO3 — CID 78980893

IUPAC5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)10-5-3-4-9(8-10)12(20)17-7-2-1-6-11(18)19/h9-10H,1-8H2,(H,17,20)(H,18,19)
InChIKeyHBCFCGRKXKBCEE-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.73
Rot. Bonds6

About 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid

5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 78980893) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID78980893
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)10-5-3-4-9(8-10)12(20)17-7-2-1-6-11(18)19/h9-10H,1-8H2,(H,17,20)(H,18,19)
InChIKeyHBCFCGRKXKBCEE-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.73
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 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid (CID 78980893) is 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is HBCFCGRKXKBCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)10-5-3-4-9(8-10)12(20)17-7-2-1-6-11(18)19/h9-10H,1-8H2,(H,17,20)(H,18,19).
What are the key properties of 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid?
5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 78980893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).