[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C21H21F3N2O2 — CID 37211741

IUPAC[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)18-4-2-1-3-17(18)20(27)26-10-8-25(9-11-26)14-15-5-6-19-16(13-15)7-12-28-19/h1-6,13H,7-12,14H2
InChIKeyIXVFSZMJCKPBQU-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.60
Rot. Bonds3

About [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 37211741) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID37211741
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)18-4-2-1-3-17(18)20(27)26-10-8-25(9-11-26)14-15-5-6-19-16(13-15)7-12-28-19/h1-6,13H,7-12,14H2
InChIKeyIXVFSZMJCKPBQU-UHFFFAOYSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 17418125
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 56814548
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 45479147
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8968454
[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71940503
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 55827007
(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 39641838
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 71901749

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 37211741) is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is IXVFSZMJCKPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-21(23,24)18-4-2-1-3-17(18)20(27)26-10-8-25(9-11-26)14-15-5-6-19-16(13-15)7-12-28-19/h1-6,13H,7-12,14H2.
What are the key properties of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 390.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 37211741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).