2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene

C16H15Cl6N3O3 — CID 174947663

IUPAC2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene
SMILESC=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.COc1cccc(OC)c1OC
InChIInChI=1S/C9H12O3.C7H3Cl6N3/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3-14-4(6(8,9)10)16-5(15-3)7(11,12)13/h4-6H,1-3H3;2H,1H2
InChIKeyHMXMUALGUZVPPC-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.88
Rot. Bonds4

About 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene

2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene (PubChem CID 174947663) has the molecular formula C16H15Cl6N3O3 and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene
PubChem CID174947663
Molecular FormulaC16H15Cl6N3O3
Molecular Weight510.03 g/mol
Exact Mass506.92
IUPAC Name2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene
SMILESC=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.COc1cccc(OC)c1OC
InChIInChI=1S/C9H12O3.C7H3Cl6N3/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3-14-4(6(8,9)10)16-5(15-3)7(11,12)13/h4-6H,1-3H3;2H,1H2
InChIKeyHMXMUALGUZVPPC-UHFFFAOYSA-N
XLogP5.88
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(8-methoxynaphthalen-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 175049139
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
prop-2-enoyl chloride;1,2,3-trimethoxybenzene
CID 175437840
2-ethenoxy-1,3-dimethoxybenzene
CID 66367387
1,3-dimethoxy-2-(trichloromethyl)benzene
CID 174688195
1,2-dichloro-3-(2,6-dimethoxyphenoxy)benzene
CID 173291827
propanal;1,2,3-trimethoxybenzene
CID 174975216
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
CID 21234889
2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine;2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine
CID 159143581
CID 57455647
CID 57455647
(1S)-1-(2,3-dimethoxyphenyl)prop-2-en-1-amine
CID 171218765
1-ethenyl-2-ethoxy-3-methoxybenzene
CID 11629687

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene?
The IUPAC name of 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene (CID 174947663) is 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene.
What is the SMILES notation for 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene?
The canonical SMILES for 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene is C=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.COc1cccc(OC)c1OC.
What is the InChIKey of 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene?
The InChIKey is HMXMUALGUZVPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C7H3Cl6N3/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3-14-4(6(8,9)10)16-5(15-3)7(11,12)13/h4-6H,1-3H3;2H,1H2.
What are the key properties of 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene?
2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene has a molecular weight of 510.03 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine;1,2,3-trimethoxybenzene is sourced from PubChem (CID 174947663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).