2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine

C16H16BCl2F2NO — CID 58413882

IUPAC2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine
SMILESCN(C)CCOB(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H16BCl2F2NO/c1-22(2)7-8-23-17(11-3-5-13(18)15(20)9-11)12-4-6-14(19)16(21)10-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyZEMLJSBFDJVTDE-UHFFFAOYSA-N
MW358.02 g/mol
LogP2.96
Rot. Bonds6

About 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine

2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine (PubChem CID 58413882) has the molecular formula C16H16BCl2F2NO and a molecular weight of 358.02 g/mol. Its IUPAC name is 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine
PubChem CID58413882
Molecular FormulaC16H16BCl2F2NO
Molecular Weight358.02 g/mol
Exact Mass357.07
IUPAC Name2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine
SMILESCN(C)CCOB(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H16BCl2F2NO/c1-22(2)7-8-23-17(11-3-5-13(18)15(20)9-11)12-4-6-14(19)16(21)10-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyZEMLJSBFDJVTDE-UHFFFAOYSA-N
XLogP2.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.02
LogP ≤ 52.96
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 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine?
The IUPAC name of 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine (CID 58413882) is 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine?
The canonical SMILES for 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine is CN(C)CCOB(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine?
The InChIKey is ZEMLJSBFDJVTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BCl2F2NO/c1-22(2)7-8-23-17(11-3-5-13(18)15(20)9-11)12-4-6-14(19)16(21)10-12/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine?
2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine has a molecular weight of 358.02 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine is sourced from PubChem (CID 58413882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).