(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane

C21H9BF12 — CID 158044942

IUPAC(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)cc(B(c2cc(F)c(C(F)(F)F)c(F)c2)c2cc(F)c(C(F)(F)F)c(F)c2)cc1F
InChIInChI=1S/C21H9BF12/c1-8-12(23)2-9(3-13(8)24)22(10-4-14(25)18(15(26)5-10)20(29,30)31)11-6-16(27)19(17(28)7-11)21(32,33)34/h2-7H,1H3
InChIKeyGKCDRXWXEVOTSJ-UHFFFAOYSA-N
MW500.09 g/mol
LogP5.38
Rot. Bonds3

About (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane

(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane (PubChem CID 158044942) has the molecular formula C21H9BF12 and a molecular weight of 500.09 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
PubChem CID158044942
Molecular FormulaC21H9BF12
Molecular Weight500.09 g/mol
Exact Mass500.06
IUPAC Name(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
SMILESCc1c(F)cc(B(c2cc(F)c(C(F)(F)F)c(F)c2)c2cc(F)c(C(F)(F)F)c(F)c2)cc1F
InChIInChI=1S/C21H9BF12/c1-8-12(23)2-9(3-13(8)24)22(10-4-14(25)18(15(26)5-10)20(29,30)31)11-6-16(27)19(17(28)7-11)21(32,33)34/h2-7H,1H3
InChIKeyGKCDRXWXEVOTSJ-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triphenylcarbenium tetrafluoroborate
CID 2723955
1,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]benzene
CID 11287739
1,3-difluoro-5-[(Z)-2-(4-fluorophenyl)ethenyl]benzene
CID 11310856
(e)-1,2-Bis(4-fluorophenyl)ethene
CID 816851
3-BB(F)B(F,F)-F
CID 12010664
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl] diphenylphosphine
CID 11422653
Tris(4-(tridecafluorohexyl)phenyl)phosphine
CID 11967679
cis-2,3,4,5,6-Pentafluorostilbene
CID 24787997
3,4'-Difluorostilbene
CID 11148621
1-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]benzene
CID 11746024
1,4-Bis[4-(trifluoromethyl)styryl]benzene
CID 23624904
1,4-bis[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzene
CID 23625068

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
The IUPAC name of (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane (CID 158044942) is (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
The canonical SMILES for (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane is Cc1c(F)cc(B(c2cc(F)c(C(F)(F)F)c(F)c2)c2cc(F)c(C(F)(F)F)c(F)c2)cc1F.
What is the InChIKey of (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
The InChIKey is GKCDRXWXEVOTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9BF12/c1-8-12(23)2-9(3-13(8)24)22(10-4-14(25)18(15(26)5-10)20(29,30)31)11-6-16(27)19(17(28)7-11)21(32,33)34/h2-7H,1H3.
What are the key properties of (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane?
(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane has a molecular weight of 500.09 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 158044942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).