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

C19H16BF9O — CID 174061604

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
SMILESCc1ccc(C(F)(F)F)cc1B(OC(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16BF9O/c1-10(2)30-20(16-9-12(17(21,22)23)5-4-11(16)3)15-7-13(18(24,25)26)6-14(8-15)19(27,28)29/h4-10H,1-3H3
InChIKeyXEHJECHEXQDUHJ-UHFFFAOYSA-N
MW442.13 g/mol
LogP5.58
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane (PubChem CID 174061604) has the molecular formula C19H16BF9O and a molecular weight of 442.13 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
PubChem CID174061604
Molecular FormulaC19H16BF9O
Molecular Weight442.13 g/mol
Exact Mass442.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
SMILESCc1ccc(C(F)(F)F)cc1B(OC(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16BF9O/c1-10(2)30-20(16-9-12(17(21,22)23)5-4-11(16)3)15-7-13(18(24,25)26)6-14(8-15)19(27,28)29/h4-10H,1-3H3
InChIKeyXEHJECHEXQDUHJ-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]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 158976009
bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
(1R)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 129373327
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
(2S)-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-amine
CID 70970416
tris[2-methyl-5-(trifluoromethyl)phenyl]phosphane
CID 102469414
2-methyl-N-(3-methylpentan-2-yl)-5-(trifluoromethyl)aniline
CID 66478753
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-yloxyacetamide
CID 112696057
1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 66479358

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane (CID 174061604) is [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane is Cc1ccc(C(F)(F)F)cc1B(OC(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
The InChIKey is XEHJECHEXQDUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BF9O/c1-10(2)30-20(16-9-12(17(21,22)23)5-4-11(16)3)15-7-13(18(24,25)26)6-14(8-15)19(27,28)29/h4-10H,1-3H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane?
[3,5-bis(trifluoromethyl)phenyl]-[2-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]-[2-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane is sourced from PubChem (CID 174061604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).