2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid

C12H15F2NO3 — CID 114226223

IUPAC2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C12H15F2NO3/c1-2-4-9(11(17)18)15-10(16)8-5-3-6-12(13,14)7-8/h1,8-9H,3-7H2,(H,15,16)(H,17,18)
InChIKeyZPYSWMDCQZAQRG-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.40
Rot. Bonds4

About 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid

2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid (PubChem CID 114226223) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid
PubChem CID114226223
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C12H15F2NO3/c1-2-4-9(11(17)18)15-10(16)8-5-3-6-12(13,14)7-8/h1,8-9H,3-7H2,(H,15,16)(H,17,18)
InChIKeyZPYSWMDCQZAQRG-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid (CID 114226223) is 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid is C#CCC(NC(=O)C1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid?
The InChIKey is ZPYSWMDCQZAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-2-4-9(11(17)18)15-10(16)8-5-3-6-12(13,14)7-8/h1,8-9H,3-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid?
2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid is sourced from PubChem (CID 114226223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).