4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid

C18H19F3O3 — CID 21195895

IUPAC4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Oc2ccc(C)c(C)c2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18O.C2HF3O2/c1-11-5-7-15(9-13(11)3)17-16-8-6-12(2)14(4)10-16;3-2(4,5)1(6)7/h5-10H,1-4H3;(H,6,7)
InChIKeyRZJCPBQTVMNRBH-UHFFFAOYSA-N
MW340.34 g/mol
LogP5.35
Rot. Bonds2

About 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid

4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid (PubChem CID 21195895) has the molecular formula C18H19F3O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid
PubChem CID21195895
Molecular FormulaC18H19F3O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Oc2ccc(C)c(C)c2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18O.C2HF3O2/c1-11-5-7-15(9-13(11)3)17-16-8-6-12(2)14(4)10-16;3-2(4,5)1(6)7/h5-10H,1-4H3;(H,6,7)
InChIKeyRZJCPBQTVMNRBH-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.34
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159
1,2-dimethyl-4-(4-methylphenoxy)benzene
CID 15324949
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323
3-(3,4-dimethylphenoxy)pyrazine-2-carboxylic acid
CID 62701378
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene
CID 157348839
4-(4-bromophenoxy)-1,2-dimethylbenzene
CID 169336658
3-(3,4-dimethylphenoxy)-5-methylbenzamide
CID 143152048
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
2-(3,4-dimethylphenoxy)-2-methylpentanoic acid
CID 114992362

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid (CID 21195895) is 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid is Cc1ccc(Oc2ccc(C)c(C)c2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid?
The InChIKey is RZJCPBQTVMNRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C2HF3O2/c1-11-5-7-15(9-13(11)3)17-16-8-6-12(2)14(4)10-16;3-2(4,5)1(6)7/h5-10H,1-4H3;(H,6,7).
What are the key properties of 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid?
4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid has a molecular weight of 340.34 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21195895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).