2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one

C13H13F5N2O — CID 120736628

IUPAC2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(N1CCNCC1c1cccc(F)c1)C(F)(F)C(F)F
InChIInChI=1S/C13H13F5N2O/c14-9-3-1-2-8(6-9)10-7-19-4-5-20(10)12(21)13(17,18)11(15)16/h1-3,6,10-11,19H,4-5,7H2
InChIKeyVIPVAXDCKHVDNP-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.20
Rot. Bonds3

About 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one

2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 120736628) has the molecular formula C13H13F5N2O and a molecular weight of 308.25 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID120736628
Molecular FormulaC13H13F5N2O
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(N1CCNCC1c1cccc(F)c1)C(F)(F)C(F)F
InChIInChI=1S/C13H13F5N2O/c14-9-3-1-2-8(6-9)10-7-19-4-5-20(10)12(21)13(17,18)11(15)16/h1-3,6,10-11,19H,4-5,7H2
InChIKeyVIPVAXDCKHVDNP-UHFFFAOYSA-N
XLogP2.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120736228
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120737654
3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
2-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735900
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
N-[1-[2-(3-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 120737082
[2-(3-fluorophenyl)piperazin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 120736138
(5-chlorothiophen-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120736095
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120735990
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride
CID 120737909

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one (CID 120736628) is 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(N1CCNCC1c1cccc(F)c1)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is VIPVAXDCKHVDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O/c14-9-3-1-2-8(6-9)10-7-19-4-5-20(10)12(21)13(17,18)11(15)16/h1-3,6,10-11,19H,4-5,7H2.
What are the key properties of 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one?
2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 308.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120736628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).