2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine

C14H12BCl2F2NO — CID 58413918

IUPAC2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine
SMILESNCCOB(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H12BCl2F2NO/c16-11-3-1-9(7-13(11)18)15(21-6-5-20)10-2-4-12(17)14(19)8-10/h1-4,7-8H,5-6,20H2
InChIKeyNKQFHTGKUJJOCX-UHFFFAOYSA-N
MW329.97 g/mol
LogP2.35
Rot. Bonds5

About 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine

2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine (PubChem CID 58413918) has the molecular formula C14H12BCl2F2NO and a molecular weight of 329.97 g/mol. Its IUPAC name is 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine.

Molecular Properties

Compound Name2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine
PubChem CID58413918
Molecular FormulaC14H12BCl2F2NO
Molecular Weight329.97 g/mol
Exact Mass329.04
IUPAC Name2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine
SMILESNCCOB(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H12BCl2F2NO/c16-11-3-1-9(7-13(11)18)15(21-6-5-20)10-2-4-12(17)14(19)8-10/h1-4,7-8H,5-6,20H2
InChIKeyNKQFHTGKUJJOCX-UHFFFAOYSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.97
LogP ≤ 52.35
H-Bond Donors ≤ 51
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)boranyloxyethanamine?
The IUPAC name of 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine (CID 58413918) is 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine.
What is the SMILES notation for 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine?
The canonical SMILES for 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine is NCCOB(c1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine?
The InChIKey is NKQFHTGKUJJOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BCl2F2NO/c16-11-3-1-9(7-13(11)18)15(21-6-5-20)10-2-4-12(17)14(19)8-10/h1-4,7-8H,5-6,20H2.
What are the key properties of 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine?
2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine has a molecular weight of 329.97 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine is sourced from PubChem (CID 58413918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).