3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one

C9H12F3NO — CID 104788655

IUPAC3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one
SMILESO=C1C=C(NCCCC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)4-1-5-13-7-2-3-8(14)6-7/h6,13H,1-5H2
InChIKeyHBRLBFCVSDBSQE-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.17
Rot. Bonds4

About 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one

3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one (PubChem CID 104788655) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one
PubChem CID104788655
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one
SMILESO=C1C=C(NCCCC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)4-1-5-13-7-2-3-8(14)6-7/h6,13H,1-5H2
InChIKeyHBRLBFCVSDBSQE-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
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 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one?
The IUPAC name of 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one (CID 104788655) is 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one?
The canonical SMILES for 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one is O=C1C=C(NCCCC(F)(F)F)CC1.
What is the InChIKey of 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one?
The InChIKey is HBRLBFCVSDBSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)4-1-5-13-7-2-3-8(14)6-7/h6,13H,1-5H2.
What are the key properties of 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one?
3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one has a molecular weight of 207.19 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylamino)cyclopent-2-en-1-one is sourced from PubChem (CID 104788655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).