2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene

C24H25BrF6O4 — CID 159657134

IUPAC2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene
SMILESCOc1cc(OC)c(Br)c(C(F)(F)F)c1.COc1cc(OC)c(C2=CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3O2.C9H8BrF3O2/c1-19-11-8-12(15(16,17)18)14(13(9-11)20-2)10-6-4-3-5-7-10;1-14-5-3-6(9(11,12)13)8(10)7(4-5)15-2/h6,8-9H,3-5,7H2,1-2H3;3-4H,1-2H3
InChIKeyMSHYOXMLFGPHIH-UHFFFAOYSA-N
MW571.35 g/mol
LogP8.17
Rot. Bonds5

About 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene

2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene (PubChem CID 159657134) has the molecular formula C24H25BrF6O4 and a molecular weight of 571.35 g/mol. Its IUPAC name is 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene
PubChem CID159657134
Molecular FormulaC24H25BrF6O4
Molecular Weight571.35 g/mol
Exact Mass570.08
IUPAC Name2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene
SMILESCOc1cc(OC)c(Br)c(C(F)(F)F)c1.COc1cc(OC)c(C2=CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3O2.C9H8BrF3O2/c1-19-11-8-12(15(16,17)18)14(13(9-11)20-2)10-6-4-3-5-7-10;1-14-5-3-6(9(11,12)13)8(10)7(4-5)15-2/h6,8-9H,3-5,7H2,1-2H3;3-4H,1-2H3
InChIKeyMSHYOXMLFGPHIH-UHFFFAOYSA-N
XLogP8.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.35
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1E)-1-[2,4-dimethoxy-6-(trifluoromethyl)phenyl]cyclodecene
CID 134255763
4-(cyclohexen-1-yl)-3,5-dimethoxybenzoic acid
CID 146623160
1-(cyclopenten-1-yl)-3,5-dimethoxybenzene
CID 13172785
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
4-methoxy-2,6-bis(trifluoromethyl)phenol
CID 134639085
5-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3H-inden-1-one
CID 71171973
3-bromo-4-(cyclohexen-1-yl)-2,5-dimethylthiophene
CID 901560
(2-chlorocyclohexen-1-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 71899480
1-methoxy-5-methyl-2,4-bis(trifluoromethyl)benzene
CID 135743171
3-(cyclohexen-1-yl)-4-methoxyaniline
CID 141347740
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
2-(difluoromethoxy)-4-methoxy-1-(trifluoromethyl)benzene
CID 46311605

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene (CID 159657134) is 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene is COc1cc(OC)c(Br)c(C(F)(F)F)c1.COc1cc(OC)c(C2=CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene?
The InChIKey is MSHYOXMLFGPHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2.C9H8BrF3O2/c1-19-11-8-12(15(16,17)18)14(13(9-11)20-2)10-6-4-3-5-7-10;1-14-5-3-6(9(11,12)13)8(10)7(4-5)15-2/h6,8-9H,3-5,7H2,1-2H3;3-4H,1-2H3.
What are the key properties of 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene?
2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene has a molecular weight of 571.35 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,5-dimethoxy-3-(trifluoromethyl)benzene;2-(cyclohexen-1-yl)-1,5-dimethoxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 159657134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).