2-(3-fluoropropylamino)-2-methylpentanoic acid

C9H18FNO2 — CID 81114001

IUPAC2-(3-fluoropropylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NCCCF)C(=O)O
InChIInChI=1S/C9H18FNO2/c1-3-5-9(2,8(12)13)11-7-4-6-10/h11H,3-7H2,1-2H3,(H,12,13)
InChIKeySIBZHVKQMALVFM-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.58
Rot. Bonds7

About 2-(3-fluoropropylamino)-2-methylpentanoic acid

2-(3-fluoropropylamino)-2-methylpentanoic acid (PubChem CID 81114001) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-(3-fluoropropylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylamino)-2-methylpentanoic acid
PubChem CID81114001
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Name2-(3-fluoropropylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NCCCF)C(=O)O
InChIInChI=1S/C9H18FNO2/c1-3-5-9(2,8(12)13)11-7-4-6-10/h11H,3-7H2,1-2H3,(H,12,13)
InChIKeySIBZHVKQMALVFM-UHFFFAOYSA-N
XLogP1.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.58
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 2-(3-fluoropropylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(3-fluoropropylamino)-2-methylpentanoic acid (CID 81114001) is 2-(3-fluoropropylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(3-fluoropropylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(3-fluoropropylamino)-2-methylpentanoic acid is CCCC(C)(NCCCF)C(=O)O.
What is the InChIKey of 2-(3-fluoropropylamino)-2-methylpentanoic acid?
The InChIKey is SIBZHVKQMALVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-3-5-9(2,8(12)13)11-7-4-6-10/h11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-fluoropropylamino)-2-methylpentanoic acid?
2-(3-fluoropropylamino)-2-methylpentanoic acid has a molecular weight of 191.25 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylamino)-2-methylpentanoic acid is sourced from PubChem (CID 81114001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).