2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid

C11H18F3NO2 — CID 103240054

IUPAC2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCCC1CCCC1)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)9(10(16)17)7-15-6-5-8-3-1-2-4-8/h8-9,15H,1-7H2,(H,16,17)
InChIKeyVEQWQHYIOCCPRM-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.42
Rot. Bonds6

About 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103240054) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103240054
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCCC1CCCC1)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)9(10(16)17)7-15-6-5-8-3-1-2-4-8/h8-9,15H,1-7H2,(H,16,17)
InChIKeyVEQWQHYIOCCPRM-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.42
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-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103240054) is 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNCCC1CCCC1)C(F)(F)F.
What is the InChIKey of 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is VEQWQHYIOCCPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c12-11(13,14)9(10(16)17)7-15-6-5-8-3-1-2-4-8/h8-9,15H,1-7H2,(H,16,17).
What are the key properties of 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentylethylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103240054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).