6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane

C46H54BBrF12O4 — CID 157199058

IUPAC6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane
SMILESC.C.CCCC1CCC(c2ccc(-c3ccc(C(F)(F)F)c(F)c3O)c(F)c2F)CC1.CCCC1CCC(c2ccc(B(O)O)c(F)c2F)CC1.Oc1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C22H22F6O.C15H21BF2O2.C7H3BrF4O.2CH4/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(19(24)18(14)23)16-10-11-17(22(26,27)28)20(25)21(16)29;1-2-3-10-4-6-11(7-5-10)12-8-9-13(16(19)20)15(18)14(12)17;8-4-2-1-3(7(10,11)12)5(9)6(4)13;;/h8-13,29H,2-7H2,1H3;8-11,19-20H,2-7H2,1H3;1-2,13H;2*1H4
InChIKeyAQOXYXQHVPQLNQ-UHFFFAOYSA-N
MW989.63 g/mol
LogP14.87
Rot. Bonds8

About 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane

6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane (PubChem CID 157199058) has the molecular formula C46H54BBrF12O4 and a molecular weight of 989.63 g/mol. Its IUPAC name is 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane.

Molecular Properties

Compound Name6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane
PubChem CID157199058
Molecular FormulaC46H54BBrF12O4
Molecular Weight989.63 g/mol
Exact Mass988.31
IUPAC Name6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane
SMILESC.C.CCCC1CCC(c2ccc(-c3ccc(C(F)(F)F)c(F)c3O)c(F)c2F)CC1.CCCC1CCC(c2ccc(B(O)O)c(F)c2F)CC1.Oc1c(Br)ccc(C(F)(F)F)c1F
InChIInChI=1S/C22H22F6O.C15H21BF2O2.C7H3BrF4O.2CH4/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(19(24)18(14)23)16-10-11-17(22(26,27)28)20(25)21(16)29;1-2-3-10-4-6-11(7-5-10)12-8-9-13(16(19)20)15(18)14(12)17;8-4-2-1-3(7(10,11)12)5(9)6(4)13;;/h8-13,29H,2-7H2,1H3;8-11,19-20H,2-7H2,1H3;1-2,13H;2*1H4
InChIKeyAQOXYXQHVPQLNQ-UHFFFAOYSA-N
XLogP14.87
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.63
LogP ≤ 514.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane with MolForge

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Related Compounds

4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol
CID 159694042
4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethyl)dibenzofuran
CID 134521717
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-bromo-6-(4-propylcyclohexyl)phenol
CID 162716944
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
1-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331621
4-fluoro-1-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139880265

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane?
The IUPAC name of 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane (CID 157199058) is 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane.
What is the SMILES notation for 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane?
The canonical SMILES for 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane is C.C.CCCC1CCC(c2ccc(-c3ccc(C(F)(F)F)c(F)c3O)c(F)c2F)CC1.CCCC1CCC(c2ccc(B(O)O)c(F)c2F)CC1.Oc1c(Br)ccc(C(F)(F)F)c1F.
What is the InChIKey of 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane?
The InChIKey is AQOXYXQHVPQLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O.C15H21BF2O2.C7H3BrF4O.2CH4/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(19(24)18(14)23)16-10-11-17(22(26,27)28)20(25)21(16)29;1-2-3-10-4-6-11(7-5-10)12-8-9-13(16(19)20)15(18)14(12)17;8-4-2-1-3(7(10,11)12)5(9)6(4)13;;/h8-13,29H,2-7H2,1H3;8-11,19-20H,2-7H2,1H3;1-2,13H;2*1H4.
What are the key properties of 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane?
6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane has a molecular weight of 989.63 g/mol, XLogP of 14.87, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-3-(trifluoromethyl)phenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;6-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2-fluoro-3-(trifluoromethyl)phenol;methane is sourced from PubChem (CID 157199058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).