(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane

C21H13AlF8O3 — CID 177045728

IUPAC(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane
SMILESCOc1ccc(F)c([Al](c2c(F)c(F)cc(F)c2OC)c2c(F)c(F)cc(F)c2OC)c1F
InChIInChI=1S/2C7H4F3O.C7H5F2O.Al/c2*1-11-7-3-5(9)4(8)2-6(7)10;1-10-7-3-2-5(8)4-6(7)9;/h2*2H,1H3;2-3H,1H3;
InChIKeyBCGVQXAJMWATFZ-UHFFFAOYSA-N
MW492.30 g/mol
LogP3.34
Rot. Bonds6

About (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane

(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane (PubChem CID 177045728) has the molecular formula C21H13AlF8O3 and a molecular weight of 492.30 g/mol. Its IUPAC name is (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane.

Molecular Properties

Compound Name(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane
PubChem CID177045728
Molecular FormulaC21H13AlF8O3
Molecular Weight492.30 g/mol
Exact Mass492.06
IUPAC Name(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane
SMILESCOc1ccc(F)c([Al](c2c(F)c(F)cc(F)c2OC)c2c(F)c(F)cc(F)c2OC)c1F
InChIInChI=1S/2C7H4F3O.C7H5F2O.Al/c2*1-11-7-3-5(9)4(8)2-6(7)10;1-10-7-3-2-5(8)4-6(7)9;/h2*2H,1H3;2-3H,1H3;
InChIKeyBCGVQXAJMWATFZ-UHFFFAOYSA-N
XLogP3.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2-difluoro-3,4-dimethoxybenzene
CID 67100030
bis(3,5-difluoro-2-methylphenyl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045586
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)alumane
CID 177045953
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane
CID 177045792
bis(2,3,5,6-tetrafluorophenyl)-(2,4,6-trifluoro-3-methylphenyl)alumane
CID 177045557
bis(2,3,4,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045867
2-chloro-1,3-difluoro-4-methoxybenzene
CID 121229982
ethane;1,3,5-trifluoro-2-methoxy-4-methylbenzene
CID 168911616
3-fluoro-6-methoxy-2-methylaniline;hydrochloride
CID 162333711
2-(2,3,5-trifluoro-6-methoxyphenyl)propan-2-amine
CID 117311862
bis(1,5-difluorocyclohexa-2,4-dien-1-yl)-(2,6-difluoro-3-methoxyphenyl)alumane
CID 177045612

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane?
The IUPAC name of (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane (CID 177045728) is (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane.
What is the SMILES notation for (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane?
The canonical SMILES for (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane is COc1ccc(F)c([Al](c2c(F)c(F)cc(F)c2OC)c2c(F)c(F)cc(F)c2OC)c1F.
What is the InChIKey of (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane?
The InChIKey is BCGVQXAJMWATFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4F3O.C7H5F2O.Al/c2*1-11-7-3-5(9)4(8)2-6(7)10;1-10-7-3-2-5(8)4-6(7)9;/h2*2H,1H3;2-3H,1H3;.
What are the key properties of (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane?
(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane has a molecular weight of 492.30 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane is sourced from PubChem (CID 177045728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).