[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane

C22H12BF11 — CID 174065330

IUPAC[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane
SMILESCc1cc(B(c2cc(F)cc(C(F)(F)F)c2)c2c(F)c(F)c(C)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12BF11/c1-9-3-11(21(29,30)31)5-13(4-9)23(14-6-12(22(32,33)34)7-15(24)8-14)16-19(27)17(25)10(2)18(26)20(16)28/h3-8H,1-2H3
InChIKeyOHCKKUVHNDJDEU-UHFFFAOYSA-N
MW496.13 g/mol
LogP5.55
Rot. Bonds3

About [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane

[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane (PubChem CID 174065330) has the molecular formula C22H12BF11 and a molecular weight of 496.13 g/mol. Its IUPAC name is [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane.

Molecular Properties

Compound Name[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane
PubChem CID174065330
Molecular FormulaC22H12BF11
Molecular Weight496.13 g/mol
Exact Mass496.09
IUPAC Name[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane
SMILESCc1cc(B(c2cc(F)cc(C(F)(F)F)c2)c2c(F)c(F)c(C)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12BF11/c1-9-3-11(21(29,30)31)5-13(4-9)23(14-6-12(22(32,33)34)7-15(24)8-14)16-19(27)17(25)10(2)18(26)20(16)28/h3-8H,1-2H3
InChIKeyOHCKKUVHNDJDEU-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.13
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane
CID 174192227
(3,5-dimethylphenyl)-(2,3,4,5,6-pentafluorophenyl)-(2,3,4,6-tetrafluorophenyl)borane
CID 145237397
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
CID 174104854
bis[3,5-bis(trifluoromethyl)phenyl]-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane;oxolane
CID 162526437
methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
CID 158369663
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
CID 56844563
[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 158976009
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
(3-fluoro-5-methylphenyl)boronic acid
CID 19261265
9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene
CID 166974251
3-methyl-5-(trifluoromethyl)pyridine
CID 143745835

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane (CID 174065330) is [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane.
What is the SMILES notation for [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The canonical SMILES for [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane is Cc1cc(B(c2cc(F)cc(C(F)(F)F)c2)c2c(F)c(F)c(C)c(F)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
The InChIKey is OHCKKUVHNDJDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BF11/c1-9-3-11(21(29,30)31)5-13(4-9)23(14-6-12(22(32,33)34)7-15(24)8-14)16-19(27)17(25)10(2)18(26)20(16)28/h3-8H,1-2H3.
What are the key properties of [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane?
[3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane has a molecular weight of 496.13 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)borane is sourced from PubChem (CID 174065330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).