1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine

C22H25F3N2O2 — CID 123664869

IUPAC1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(CC2=C(C3C=CC(F)=CC3)c3cc(OC(F)F)ccc3OC2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-26-8-10-27(11-9-26)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15/h2,4-7,12,15,22H,3,8-11,13-14H2,1H3
InChIKeyHWTOQOUNQNYLHI-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.11
Rot. Bonds5

About 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine

1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine (PubChem CID 123664869) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine
PubChem CID123664869
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(CC2=C(C3C=CC(F)=CC3)c3cc(OC(F)F)ccc3OC2)CC1
InChIInChI=1S/C22H25F3N2O2/c1-26-8-10-27(11-9-26)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15/h2,4-7,12,15,22H,3,8-11,13-14H2,1H3
InChIKeyHWTOQOUNQNYLHI-UHFFFAOYSA-N
XLogP4.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 122501739
N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]ethanamine
CID 139445481
1-[[6-(cyclopropylmethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]pyrrolidine
CID 122470261
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide
CID 8500214
1-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazine
CID 118310188
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 46612453
1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 72941301
[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 178039044
3-[4-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 165425748

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine (CID 123664869) is 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine is CN1CCN(CC2=C(C3C=CC(F)=CC3)c3cc(OC(F)F)ccc3OC2)CC1.
What is the InChIKey of 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine?
The InChIKey is HWTOQOUNQNYLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-26-8-10-27(11-9-26)13-16-14-28-20-7-6-18(29-22(24)25)12-19(20)21(16)15-2-4-17(23)5-3-15/h2,4-7,12,15,22H,3,8-11,13-14H2,1H3.
What are the key properties of 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine?
1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine has a molecular weight of 406.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 123664869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).