1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene

C19H20BrF3O2 — CID 142130878

IUPAC1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene
SMILESCc1c(Br)cccc1Oc1cccc(OCCCCCC(F)(F)F)c1
InChIInChI=1S/C19H20BrF3O2/c1-14-17(20)9-6-10-18(14)25-16-8-5-7-15(13-16)24-12-4-2-3-11-19(21,22)23/h5-10,13H,2-4,11-12H2,1H3
InChIKeyRFHUFCDUIUVNLN-UHFFFAOYSA-N
MW417.27 g/mol
LogP7.05
Rot. Bonds8

About 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene

1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene (PubChem CID 142130878) has the molecular formula C19H20BrF3O2 and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene
PubChem CID142130878
Molecular FormulaC19H20BrF3O2
Molecular Weight417.27 g/mol
Exact Mass416.06
IUPAC Name1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene
SMILESCc1c(Br)cccc1Oc1cccc(OCCCCCC(F)(F)F)c1
InChIInChI=1S/C19H20BrF3O2/c1-14-17(20)9-6-10-18(14)25-16-8-5-7-15(13-16)24-12-4-2-3-11-19(21,22)23/h5-10,13H,2-4,11-12H2,1H3
InChIKeyRFHUFCDUIUVNLN-UHFFFAOYSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(10,10,10-trifluorodecoxy)benzene
CID 151626696
2-(7,7,7-trifluoroheptoxy)naphthalene
CID 134838643
1-bromo-3-butoxy-2-methylbenzene
CID 148580780
1,3-dihexadecoxybenzene
CID 12686834
1,3-bis(10-bromodecoxy)benzene
CID 11800753
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
1-(3-bromo-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
CID 115828367
1-[4-(3-methoxyphenoxy)butoxy]-2,3-dimethylbenzene
CID 2252067
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
2-(5,5,5-trifluoropentoxy)phenol
CID 141247265

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene?
The IUPAC name of 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene (CID 142130878) is 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene.
What is the SMILES notation for 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene?
The canonical SMILES for 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene is Cc1c(Br)cccc1Oc1cccc(OCCCCCC(F)(F)F)c1.
What is the InChIKey of 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene?
The InChIKey is RFHUFCDUIUVNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3O2/c1-14-17(20)9-6-10-18(14)25-16-8-5-7-15(13-16)24-12-4-2-3-11-19(21,22)23/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene?
1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene has a molecular weight of 417.27 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene is sourced from PubChem (CID 142130878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).