2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid

C9H12F3NO2 — CID 103266277

IUPAC2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC1CC=CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)7(8(14)15)5-13-6-3-1-2-4-6/h1-2,6-7,13H,3-5H2,(H,14,15)
InChIKeyBNTWBJNRVUIRTA-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.56
Rot. Bonds4

About 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103266277) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103266277
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC1CC=CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c10-9(11,12)7(8(14)15)5-13-6-3-1-2-4-6/h1-2,6-7,13H,3-5H2,(H,14,15)
InChIKeyBNTWBJNRVUIRTA-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103266277) is 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNC1CC=CC1)C(F)(F)F.
What is the InChIKey of 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is BNTWBJNRVUIRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c10-9(11,12)7(8(14)15)5-13-6-3-1-2-4-6/h1-2,6-7,13H,3-5H2,(H,14,15).
What are the key properties of 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 223.19 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopent-3-en-1-ylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103266277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).