1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane

C30H33F6N3O3 — CID 102292739

IUPAC1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane
SMILESCOc1cccc(C(F)(F)CN2CN(CC(F)(F)c3cccc(OC)c3)CN(CC(F)(F)c3cccc(OC)c3)C2)c1
InChIInChI=1S/C30H33F6N3O3/c1-40-25-10-4-7-22(13-25)28(31,32)16-37-19-38(17-29(33,34)23-8-5-11-26(14-23)41-2)21-39(20-37)18-30(35,36)24-9-6-12-27(15-24)42-3/h4-15H,16-21H2,1-3H3
InChIKeyJQMRCGWCFVNDAX-UHFFFAOYSA-N
MW597.60 g/mol
LogP6.18
Rot. Bonds12

About 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane

1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane (PubChem CID 102292739) has the molecular formula C30H33F6N3O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane
PubChem CID102292739
Molecular FormulaC30H33F6N3O3
Molecular Weight597.60 g/mol
Exact Mass597.24
IUPAC Name1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane
SMILESCOc1cccc(C(F)(F)CN2CN(CC(F)(F)c3cccc(OC)c3)CN(CC(F)(F)c3cccc(OC)c3)C2)c1
InChIInChI=1S/C30H33F6N3O3/c1-40-25-10-4-7-22(13-25)28(31,32)16-37-19-38(17-29(33,34)23-8-5-11-26(14-23)41-2)21-39(20-37)18-30(35,36)24-9-6-12-27(15-24)42-3/h4-15H,16-21H2,1-3H3
InChIKeyJQMRCGWCFVNDAX-UHFFFAOYSA-N
XLogP6.18
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methoxybenzene
CID 91442545
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
1-(1,1-difluoro-2-methylpropyl)-3-methoxybenzene
CID 116841485
2,2-difluoro-2-(3-methoxyphenyl)acetaldehyde
CID 105441968
1,3-difluoro-2-(3-methoxyphenyl)propan-2-ol
CID 102581302
[1-amino-1-(3-methoxyphenyl)ethyl] thiohypofluorite
CID 150215237
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane (CID 102292739) is 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane is COc1cccc(C(F)(F)CN2CN(CC(F)(F)c3cccc(OC)c3)CN(CC(F)(F)c3cccc(OC)c3)C2)c1.
What is the InChIKey of 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane?
The InChIKey is JQMRCGWCFVNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O3/c1-40-25-10-4-7-22(13-25)28(31,32)16-37-19-38(17-29(33,34)23-8-5-11-26(14-23)41-2)21-39(20-37)18-30(35,36)24-9-6-12-27(15-24)42-3/h4-15H,16-21H2,1-3H3.
What are the key properties of 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane?
1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane has a molecular weight of 597.60 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1,3,5-triazinane is sourced from PubChem (CID 102292739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).