3-(3,3-difluorobutylamino)cyclopent-2-en-1-one

C9H13F2NO — CID 126991755

IUPAC3-(3,3-difluorobutylamino)cyclopent-2-en-1-one
SMILESCC(F)(F)CCNC1=CC(=O)CC1
InChIInChI=1S/C9H13F2NO/c1-9(10,11)4-5-12-7-2-3-8(13)6-7/h6,12H,2-5H2,1H3
InChIKeyHTIGZNUXXIHJNP-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.87
Rot. Bonds4

About 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one

3-(3,3-difluorobutylamino)cyclopent-2-en-1-one (PubChem CID 126991755) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3,3-difluorobutylamino)cyclopent-2-en-1-one
PubChem CID126991755
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name3-(3,3-difluorobutylamino)cyclopent-2-en-1-one
SMILESCC(F)(F)CCNC1=CC(=O)CC1
InChIInChI=1S/C9H13F2NO/c1-9(10,11)4-5-12-7-2-3-8(13)6-7/h6,12H,2-5H2,1H3
InChIKeyHTIGZNUXXIHJNP-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one?
The IUPAC name of 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one (CID 126991755) is 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one?
The canonical SMILES for 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one is CC(F)(F)CCNC1=CC(=O)CC1.
What is the InChIKey of 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one?
The InChIKey is HTIGZNUXXIHJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-9(10,11)4-5-12-7-2-3-8(13)6-7/h6,12H,2-5H2,1H3.
What are the key properties of 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one?
3-(3,3-difluorobutylamino)cyclopent-2-en-1-one has a molecular weight of 189.20 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutylamino)cyclopent-2-en-1-one is sourced from PubChem (CID 126991755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).