1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene

C20H22F6O6 — CID 158466163

IUPAC1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene
SMILESCOc1cc(OC)c(C(F)(F)F)c(OC)c1C(F)(F)F.COc1cc(OC)cc(OC)c1
InChIInChI=1S/C11H10F6O3.C9H12O3/c1-18-5-4-6(19-2)8(11(15,16)17)9(20-3)7(5)10(12,13)14;1-10-7-4-8(11-2)6-9(5-7)12-3/h4H,1-3H3;4-6H,1-3H3
InChIKeyHFTVCZZTFJVOAB-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.46
Rot. Bonds6

About 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene

1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene (PubChem CID 158466163) has the molecular formula C20H22F6O6 and a molecular weight of 472.38 g/mol. Its IUPAC name is 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene
PubChem CID158466163
Molecular FormulaC20H22F6O6
Molecular Weight472.38 g/mol
Exact Mass472.13
IUPAC Name1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene
SMILESCOc1cc(OC)c(C(F)(F)F)c(OC)c1C(F)(F)F.COc1cc(OC)cc(OC)c1
InChIInChI=1S/C11H10F6O3.C9H12O3/c1-18-5-4-6(19-2)8(11(15,16)17)9(20-3)7(5)10(12,13)14;1-10-7-4-8(11-2)6-9(5-7)12-3/h4H,1-3H3;4-6H,1-3H3
InChIKeyHFTVCZZTFJVOAB-UHFFFAOYSA-N
XLogP5.46
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene
CID 137442942
2-(1,1-difluoroethyl)-1,3,5-trimethoxybenzene
CID 116841570
3,5-dimethoxy-2-(trifluoromethyl)benzene-1,4-diol
CID 163283549
1-methoxy-2,3,5-trimethyl-4-(trifluoromethyl)benzene
CID 116964846
1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene
CID 171000164
1-fluoro-2,3,5-trimethoxybenzene
CID 151392889
phosphane;1,3,5-trimethoxybenzene
CID 175232895
1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine
CID 169028870
1-(2-fluoropropan-2-yl)-3,5-dimethoxybenzene
CID 90993757
1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131526444
4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28745556
6-methoxy-5-(trifluoromethyl)naphthalene-2-thiol
CID 15670610

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene?
The IUPAC name of 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene (CID 158466163) is 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene is COc1cc(OC)c(C(F)(F)F)c(OC)c1C(F)(F)F.COc1cc(OC)cc(OC)c1.
What is the InChIKey of 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene?
The InChIKey is HFTVCZZTFJVOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O3.C9H12O3/c1-18-5-4-6(19-2)8(11(15,16)17)9(20-3)7(5)10(12,13)14;1-10-7-4-8(11-2)6-9(5-7)12-3/h4H,1-3H3;4-6H,1-3H3.
What are the key properties of 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene?
1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene has a molecular weight of 472.38 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 158466163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).