5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid

C13H21F2NO3 — CID 114226231

IUPAC5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H21F2NO3/c1-9(4-2-6-11(17)18)16-12(19)10-5-3-7-13(14,15)8-10/h9-10H,2-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyXUKQZZRKIIBWFT-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.57
Rot. Bonds6

About 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid

5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid (PubChem CID 114226231) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid
PubChem CID114226231
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H21F2NO3/c1-9(4-2-6-11(17)18)16-12(19)10-5-3-7-13(14,15)8-10/h9-10H,2-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyXUKQZZRKIIBWFT-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid?
The IUPAC name of 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid (CID 114226231) is 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid?
The canonical SMILES for 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)C1CCCC(F)(F)C1.
What is the InChIKey of 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid?
The InChIKey is XUKQZZRKIIBWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-9(4-2-6-11(17)18)16-12(19)10-5-3-7-13(14,15)8-10/h9-10H,2-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid?
5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid has a molecular weight of 277.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluorocyclohexanecarbonyl)amino]hexanoic acid is sourced from PubChem (CID 114226231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).