4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one

C20H20F4N2O — CID 120736228

IUPAC4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESO=C(CC(c1ccccc1)C(F)(F)F)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C20H20F4N2O/c21-16-8-4-7-15(11-16)18-13-25-9-10-26(18)19(27)12-17(20(22,23)24)14-5-2-1-3-6-14/h1-8,11,17-18,25H,9-10,12-13H2
InChIKeyLRPSTKIPPGPFIR-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.03
Rot. Bonds4

About 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one

4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 120736228) has the molecular formula C20H20F4N2O and a molecular weight of 380.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one
PubChem CID120736228
Molecular FormulaC20H20F4N2O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESO=C(CC(c1ccccc1)C(F)(F)F)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C20H20F4N2O/c21-16-8-4-7-15(11-16)18-13-25-9-10-26(18)19(27)12-17(20(22,23)24)14-5-2-1-3-6-14/h1-8,11,17-18,25H,9-10,12-13H2
InChIKeyLRPSTKIPPGPFIR-UHFFFAOYSA-N
XLogP4.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
3-(2-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120736221
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120735990
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 120736855
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120737654
2-(4-fluorophenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736085
2,2,3,3-tetrafluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 120736628
2-[benzyl(methyl)amino]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737496
2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 120737290
2-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735900

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one (CID 120736228) is 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one is O=C(CC(c1ccccc1)C(F)(F)F)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is LRPSTKIPPGPFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O/c21-16-8-4-7-15(11-16)18-13-25-9-10-26(18)19(27)12-17(20(22,23)24)14-5-2-1-3-6-14/h1-8,11,17-18,25H,9-10,12-13H2.
What are the key properties of 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one?
4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 380.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 120736228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).