1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene

C16H12F6O4 — CID 91307892

IUPAC1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene
SMILESCOc1cccc(-c2ccc(OC(F)(F)F)c(OC(F)(F)F)c2)c1OC
InChIInChI=1S/C16H12F6O4/c1-23-12-5-3-4-10(14(12)24-2)9-6-7-11(25-15(17,18)19)13(8-9)26-16(20,21)22/h3-8H,1-2H3
InChIKeyCBWOBGPYOBDVJG-UHFFFAOYSA-N
MW382.26 g/mol
LogP5.17
Rot. Bonds5

About 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene

1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene (PubChem CID 91307892) has the molecular formula C16H12F6O4 and a molecular weight of 382.26 g/mol. Its IUPAC name is 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene.

Molecular Properties

Compound Name1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene
PubChem CID91307892
Molecular FormulaC16H12F6O4
Molecular Weight382.26 g/mol
Exact Mass382.06
IUPAC Name1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene
SMILESCOc1cccc(-c2ccc(OC(F)(F)F)c(OC(F)(F)F)c2)c1OC
InChIInChI=1S/C16H12F6O4/c1-23-12-5-3-4-10(14(12)24-2)9-6-7-11(25-15(17,18)19)13(8-9)26-16(20,21)22/h3-8H,1-2H3
InChIKeyCBWOBGPYOBDVJG-UHFFFAOYSA-N
XLogP5.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dimethoxy-3-(3-methoxyphenyl)benzene
CID 57121160
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
2-chloro-5-(2,3-dimethoxyphenyl)phenol
CID 83130708
4-fluoro-2-methoxy-1-(trifluoromethoxy)benzene
CID 131171208
4-fluoro-1-methoxy-2-[2-(trifluoromethoxy)phenyl]benzene
CID 134630084
2-[4-methoxy-3-(trifluoromethoxy)phenyl]furan
CID 168525465
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
4-(2,3-dimethoxyphenyl)-N,N-dimethylaniline
CID 173360474
1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622478
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
6-(2,3-dimethoxyphenyl)-2,3-dihydro-1H-indole
CID 116698516

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene?
The IUPAC name of 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene (CID 91307892) is 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene.
What is the SMILES notation for 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene?
The canonical SMILES for 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene is COc1cccc(-c2ccc(OC(F)(F)F)c(OC(F)(F)F)c2)c1OC.
What is the InChIKey of 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene?
The InChIKey is CBWOBGPYOBDVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O4/c1-23-12-5-3-4-10(14(12)24-2)9-6-7-11(25-15(17,18)19)13(8-9)26-16(20,21)22/h3-8H,1-2H3.
What are the key properties of 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene?
1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene has a molecular weight of 382.26 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(trifluoromethoxy)phenyl]-2,3-dimethoxybenzene is sourced from PubChem (CID 91307892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).