3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol

C57H58F8O7 — CID 158786499

IUPAC3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol
SMILESCc1c(O)cccc1F.Cc1cc(C)c(O)c(F)c1.Cc1ccc(O)c(F)c1.Cc1cccc(F)c1C.Cc1cccc(F)c1C.Cc1cccc(F)c1O.Oc1cccc(F)c1O.Oc1ccccc1F
InChIInChI=1S/C8H9FO.2C8H9F.3C7H7FO.C6H5FO2.C6H5FO/c1-5-3-6(2)8(10)7(9)4-5;2*1-6-4-3-5-8(9)7(6)2;1-5-2-3-7(9)6(8)4-5;1-5-6(8)3-2-4-7(5)9;1-5-3-2-4-6(8)7(5)9;7-4-2-1-3-5(8)6(4)9;7-5-3-1-2-4-6(5)8/h3-4,10H,1-2H3;2*3-5H,1-2H3;3*2-4,9H,1H3;1-3,8-9H;1-4,8H
InChIKeyIRTFGZHEKQUTEA-UHFFFAOYSA-N
MW1007.07 g/mol
LogP15.32
Rot. Bonds

About 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol

3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol (PubChem CID 158786499) has the molecular formula C57H58F8O7 and a molecular weight of 1007.07 g/mol. Its IUPAC name is 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol.

Molecular Properties

Compound Name3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol
PubChem CID158786499
Molecular FormulaC57H58F8O7
Molecular Weight1007.07 g/mol
Exact Mass1006.41
IUPAC Name3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol
SMILESCc1c(O)cccc1F.Cc1cc(C)c(O)c(F)c1.Cc1ccc(O)c(F)c1.Cc1cccc(F)c1C.Cc1cccc(F)c1C.Cc1cccc(F)c1O.Oc1cccc(F)c1O.Oc1ccccc1F
InChIInChI=1S/C8H9FO.2C8H9F.3C7H7FO.C6H5FO2.C6H5FO/c1-5-3-6(2)8(10)7(9)4-5;2*1-6-4-3-5-8(9)7(6)2;1-5-2-3-7(9)6(8)4-5;1-5-6(8)3-2-4-7(5)9;1-5-3-2-4-6(8)7(5)9;7-4-2-1-3-5(8)6(4)9;7-5-3-1-2-4-6(5)8/h3-4,10H,1-2H3;2*3-5H,1-2H3;3*2-4,9H,1H3;1-3,8-9H;1-4,8H
InChIKeyIRTFGZHEKQUTEA-UHFFFAOYSA-N
XLogP15.32
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.07
LogP ≤ 515.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol?
The IUPAC name of 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol (CID 158786499) is 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol.
What is the SMILES notation for 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol?
The canonical SMILES for 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol is Cc1c(O)cccc1F.Cc1cc(C)c(O)c(F)c1.Cc1ccc(O)c(F)c1.Cc1cccc(F)c1C.Cc1cccc(F)c1C.Cc1cccc(F)c1O.Oc1cccc(F)c1O.Oc1ccccc1F.
What is the InChIKey of 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol?
The InChIKey is IRTFGZHEKQUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO.2C8H9F.3C7H7FO.C6H5FO2.C6H5FO/c1-5-3-6(2)8(10)7(9)4-5;2*1-6-4-3-5-8(9)7(6)2;1-5-2-3-7(9)6(8)4-5;1-5-6(8)3-2-4-7(5)9;1-5-3-2-4-6(8)7(5)9;7-4-2-1-3-5(8)6(4)9;7-5-3-1-2-4-6(5)8/h3-4,10H,1-2H3;2*3-5H,1-2H3;3*2-4,9H,1H3;1-3,8-9H;1-4,8H.
What are the key properties of 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol?
3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol has a molecular weight of 1007.07 g/mol, XLogP of 15.32, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobenzene-1,2-diol;bis(1-fluoro-2,3-dimethylbenzene);2-fluoro-4,6-dimethylphenol;2-fluoro-4-methylphenol;2-fluoro-6-methylphenol;3-fluoro-2-methylphenol;2-fluorophenol is sourced from PubChem (CID 158786499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).