[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane

C19H16BF9O — CID 158976009

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
SMILESCc1cc(B(OC(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16BF9O/c1-10(2)30-20(15-5-11(3)4-12(7-15)17(21,22)23)16-8-13(18(24,25)26)6-14(9-16)19(27,28)29/h4-10H,1-3H3
InChIKeyIZYHWJYVAJJTNW-UHFFFAOYSA-N
MW442.13 g/mol
LogP5.58
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane

[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane (PubChem CID 158976009) has the molecular formula C19H16BF9O and a molecular weight of 442.13 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
PubChem CID158976009
Molecular FormulaC19H16BF9O
Molecular Weight442.13 g/mol
Exact Mass442.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
SMILESCc1cc(B(OC(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16BF9O/c1-10(2)30-20(15-5-11(3)4-12(7-15)17(21,22)23)16-8-13(18(24,25)26)6-14(9-16)19(27,28)29/h4-10H,1-3H3
InChIKeyIZYHWJYVAJJTNW-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.13
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 142545368
[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 174061604
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
CID 56844563
bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
(2,6-difluorophenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]borane
CID 174192227
[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
CID 174061597
methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
CID 158369663
1-[cyclopropyl(difluoro)methyl]-3-methyl-5-(trifluoromethyl)benzene;ethane
CID 155699105
1-methyl-3,5-bis(trifluoromethyl)benzene;propane;prop-1-ene
CID 145201590
[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
CID 156527532

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane (CID 158976009) is [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane is Cc1cc(B(OC(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The InChIKey is IZYHWJYVAJJTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BF9O/c1-10(2)30-20(15-5-11(3)4-12(7-15)17(21,22)23)16-8-13(18(24,25)26)6-14(9-16)19(27,28)29/h4-10H,1-3H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane has a molecular weight of 442.13 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane is sourced from PubChem (CID 158976009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).