2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine

C16H12BCl2F6NO — CID 10202952

IUPAC2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine
SMILESNCCOB(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12BCl2F6NO/c18-13-3-1-9(7-11(13)15(20,21)22)17(27-6-5-26)10-2-4-14(19)12(8-10)16(23,24)25/h1-4,7-8H,5-6,26H2
InChIKeyNAMSQNGCSRGRRK-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.11
Rot. Bonds5

About 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine

2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine (PubChem CID 10202952) has the molecular formula C16H12BCl2F6NO and a molecular weight of 429.98 g/mol. Its IUPAC name is 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine.

Molecular Properties

Compound Name2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine
PubChem CID10202952
Molecular FormulaC16H12BCl2F6NO
Molecular Weight429.98 g/mol
Exact Mass429.03
IUPAC Name2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine
SMILESNCCOB(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12BCl2F6NO/c18-13-3-1-9(7-11(13)15(20,21)22)17(27-6-5-26)10-2-4-14(19)12(8-10)16(23,24)25/h1-4,7-8H,5-6,26H2
InChIKeyNAMSQNGCSRGRRK-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.11
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-(trifluoromethyl)phenyl]boranyloxyethanamine?
The IUPAC name of 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine (CID 10202952) is 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine.
What is the SMILES notation for 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine?
The canonical SMILES for 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine is NCCOB(c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine?
The InChIKey is NAMSQNGCSRGRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BCl2F6NO/c18-13-3-1-9(7-11(13)15(20,21)22)17(27-6-5-26)10-2-4-14(19)12(8-10)16(23,24)25/h1-4,7-8H,5-6,26H2.
What are the key properties of 2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine?
2-bis[4-chloro-3-(trifluoromethyl)phenyl]boranyloxyethanamine has a molecular weight of 429.98 g/mol, XLogP of 4.11, 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-(trifluoromethyl)phenyl]boranyloxyethanamine is sourced from PubChem (CID 10202952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).