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

C21H3BF18 — CID 174104854

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)c(F)c(B(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H3BF18/c1-2-8(23)14(29)5(15(30)9(2)24)22(6-16(31)10(25)3(20(35,36)37)11(26)17(6)32)7-18(33)12(27)4(21(38,39)40)13(28)19(7)34/h1H3
InChIKeyGYUPLHWKNSZMFW-UHFFFAOYSA-N
MW608.03 g/mol
LogP6.22
Rot. Bonds3

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

(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane (PubChem CID 174104854) has the molecular formula C21H3BF18 and a molecular weight of 608.03 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
PubChem CID174104854
Molecular FormulaC21H3BF18
Molecular Weight608.03 g/mol
Exact Mass608.00
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)c(F)c(B(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H3BF18/c1-2-8(23)14(29)5(15(30)9(2)24)22(6-16(31)10(25)3(20(35,36)37)11(26)17(6)32)7-18(33)12(27)4(21(38,39)40)13(28)19(7)34/h1H3
InChIKeyGYUPLHWKNSZMFW-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.03
LogP ≤ 56.22
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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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane (CID 174104854) is (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane is Cc1c(F)c(F)c(B(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane?
The InChIKey is GYUPLHWKNSZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H3BF18/c1-2-8(23)14(29)5(15(30)9(2)24)22(6-16(31)10(25)3(20(35,36)37)11(26)17(6)32)7-18(33)12(27)4(21(38,39)40)13(28)19(7)34/h1H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane?
(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane has a molecular weight of 608.03 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 174104854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).