4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid

C11H20FNO2 — CID 81114368

IUPAC4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCCCF)CC1
InChIInChI=1S/C11H20FNO2/c12-6-1-7-13-8-9-2-4-10(5-3-9)11(14)15/h9-10,13H,1-8H2,(H,14,15)
InChIKeyQCKLDGFXGKVPQS-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.83
Rot. Bonds6

About 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid

4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 81114368) has the molecular formula C11H20FNO2 and a molecular weight of 217.28 g/mol. Its IUPAC name is 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID81114368
Molecular FormulaC11H20FNO2
Molecular Weight217.28 g/mol
Exact Mass217.15
IUPAC Name4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCCCF)CC1
InChIInChI=1S/C11H20FNO2/c12-6-1-7-13-8-9-2-4-10(5-3-9)11(14)15/h9-10,13H,1-8H2,(H,14,15)
InChIKeyQCKLDGFXGKVPQS-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.83
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 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid (CID 81114368) is 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCCCF)CC1.
What is the InChIKey of 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QCKLDGFXGKVPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2/c12-6-1-7-13-8-9-2-4-10(5-3-9)11(14)15/h9-10,13H,1-8H2,(H,14,15).
What are the key properties of 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 217.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoropropylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81114368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).