3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid

C9H13F2NO2 — CID 165462115

IUPAC3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CNCC1CC=CC1
InChIInChI=1S/C9H13F2NO2/c10-9(11,8(13)14)6-12-5-7-3-1-2-4-7/h1-2,7,12H,3-6H2,(H,13,14)
InChIKeySIYOGUIWJVWLIP-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.26
Rot. Bonds5

About 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid

3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid (PubChem CID 165462115) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid
PubChem CID165462115
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CNCC1CC=CC1
InChIInChI=1S/C9H13F2NO2/c10-9(11,8(13)14)6-12-5-7-3-1-2-4-7/h1-2,7,12H,3-6H2,(H,13,14)
InChIKeySIYOGUIWJVWLIP-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.26
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 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid (CID 165462115) is 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid is O=C(O)C(F)(F)CNCC1CC=CC1.
What is the InChIKey of 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid?
The InChIKey is SIYOGUIWJVWLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c10-9(11,8(13)14)6-12-5-7-3-1-2-4-7/h1-2,7,12H,3-6H2,(H,13,14).
What are the key properties of 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid?
3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid has a molecular weight of 205.20 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopent-3-en-1-ylmethylamino)-2,2-difluoropropanoic acid is sourced from PubChem (CID 165462115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).