butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane

C20H34BF3O2 — CID 176921476

IUPACbutane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(C)c(OC(F)(F)F)c1.CCCC
InChIInChI=1S/C16H24BF3O2.C4H10/c1-11-8-9-12(10-13(11)21-16(18,19)20)17(7)22-15(5,6)14(2,3)4;1-3-4-2/h8-10H,1-7H3;3-4H2,1-2H3
InChIKeyLDOCXEQSMPTSMW-UHFFFAOYSA-N
MW374.30 g/mol
LogP6.37
Rot. Bonds5

About butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane

butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane (PubChem CID 176921476) has the molecular formula C20H34BF3O2 and a molecular weight of 374.30 g/mol. Its IUPAC name is butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane.

Molecular Properties

Compound Namebutane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane
PubChem CID176921476
Molecular FormulaC20H34BF3O2
Molecular Weight374.30 g/mol
Exact Mass374.26
IUPAC Namebutane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(C)c(OC(F)(F)F)c1.CCCC
InChIInChI=1S/C16H24BF3O2.C4H10/c1-11-8-9-12(10-13(11)21-16(18,19)20)17(7)22-15(5,6)14(2,3)4;1-3-4-2/h8-10H,1-7H3;3-4H2,1-2H3
InChIKeyLDOCXEQSMPTSMW-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.30
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane?
The IUPAC name of butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane (CID 176921476) is butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane.
What is the SMILES notation for butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane?
The canonical SMILES for butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane is CB(OC(C)(C)C(C)(C)C)c1ccc(C)c(OC(F)(F)F)c1.CCCC.
What is the InChIKey of butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane?
The InChIKey is LDOCXEQSMPTSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BF3O2.C4H10/c1-11-8-9-12(10-13(11)21-16(18,19)20)17(7)22-15(5,6)14(2,3)4;1-3-4-2/h8-10H,1-7H3;3-4H2,1-2H3.
What are the key properties of butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane?
butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane has a molecular weight of 374.30 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl-[4-methyl-3-(trifluoromethoxy)phenyl]-(2,3,3-trimethylbutan-2-yloxy)borane is sourced from PubChem (CID 176921476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).