N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C16H24BF3N2O2 — CID 69028649

IUPACN'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC1(C)OB(c2ccc(NCCNCC(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H24BF3N2O2/c1-14(2)15(3,4)24-17(23-14)12-5-7-13(8-6-12)22-10-9-21-11-16(18,19)20/h5-8,21-22H,9-11H2,1-4H3
InChIKeyQHHOHDNYMNXIKI-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.55
Rot. Bonds6

About N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 69028649) has the molecular formula C16H24BF3N2O2 and a molecular weight of 344.19 g/mol. Its IUPAC name is N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID69028649
Molecular FormulaC16H24BF3N2O2
Molecular Weight344.19 g/mol
Exact Mass344.19
IUPAC NameN'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCC1(C)OB(c2ccc(NCCNCC(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H24BF3N2O2/c1-14(2)15(3,4)24-17(23-14)12-5-7-13(8-6-12)22-10-9-21-11-16(18,19)20/h5-8,21-22H,9-11H2,1-4H3
InChIKeyQHHOHDNYMNXIKI-UHFFFAOYSA-N
XLogP2.55
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 69028649) is N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CC1(C)OB(c2ccc(NCCNCC(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is QHHOHDNYMNXIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BF3N2O2/c1-14(2)15(3,4)24-17(23-14)12-5-7-13(8-6-12)22-10-9-21-11-16(18,19)20/h5-8,21-22H,9-11H2,1-4H3.
What are the key properties of N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 344.19 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 69028649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).