(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane

C21H11AlF10O — CID 177045792

IUPAC(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane
SMILESCOc1c(F)c(F)c(F)c([Al](c2c(F)cc(F)c(F)c2C)c2c(F)cc(F)c(F)c2C)c1F
InChIInChI=1S/C7H3F4O.2C7H4F3.Al/c1-12-7-4(9)2-3(8)5(10)6(7)11;2*1-4-2-5(8)3-6(9)7(4)10;/h1H3;2*3H,1H3;
InChIKeyBFYWIPUYHBHGOQ-UHFFFAOYSA-N
MW496.28 g/mol
LogP4.22
Rot. Bonds4

About (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane

(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane (PubChem CID 177045792) has the molecular formula C21H11AlF10O and a molecular weight of 496.28 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane.

Molecular Properties

Compound Name(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane
PubChem CID177045792
Molecular FormulaC21H11AlF10O
Molecular Weight496.28 g/mol
Exact Mass496.05
IUPAC Name(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane
SMILESCOc1c(F)c(F)c(F)c([Al](c2c(F)cc(F)c(F)c2C)c2c(F)cc(F)c(F)c2C)c1F
InChIInChI=1S/C7H3F4O.2C7H4F3.Al/c1-12-7-4(9)2-3(8)5(10)6(7)11;2*1-4-2-5(8)3-6(9)7(4)10;/h1H3;2*3H,1H3;
InChIKeyBFYWIPUYHBHGOQ-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluorophenyl)alumane
CID 177045953
bis(2,3,5,6-tetrafluorophenyl)-(2,4,6-trifluoro-3-methylphenyl)alumane
CID 177045557
bis(3,5-difluoro-2-methylphenyl)-(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045586
(2,4-difluoro-6-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)alumane
CID 177045878
(2,6-difluoro-3-methoxyphenyl)-bis(2,3,5-trifluoro-6-methoxyphenyl)alumane
CID 177045728
1-ethyl-2,4,5-trifluoro-3-methoxybenzene
CID 130384475
ethane;1,3,5-trifluoro-2-methoxy-4-methylbenzene
CID 168911616
ethane;1,2,4,5-tetrafluoro-3-methylbenzene
CID 143259717
1-methoxy-3-[3-methoxy-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)phenyl]-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)benzene
CID 89142850
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
1,2,3,4-tetrafluoro-9-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-10-(2,3,5,6-tetrafluorophenyl)anthracene
CID 87428777
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(2,3,6-trifluoro-4-methylphenyl)borane
CID 177045553

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane?
The IUPAC name of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane (CID 177045792) is (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane.
What is the SMILES notation for (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane?
The canonical SMILES for (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane is COc1c(F)c(F)c(F)c([Al](c2c(F)cc(F)c(F)c2C)c2c(F)cc(F)c(F)c2C)c1F.
What is the InChIKey of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane?
The InChIKey is BFYWIPUYHBHGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4O.2C7H4F3.Al/c1-12-7-4(9)2-3(8)5(10)6(7)11;2*1-4-2-5(8)3-6(9)7(4)10;/h1H3;2*3H,1H3;.
What are the key properties of (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane?
(2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane has a molecular weight of 496.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrafluoro-5-methoxyphenyl)-bis(3,4,6-trifluoro-2-methylphenyl)alumane is sourced from PubChem (CID 177045792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).