1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine

C24H27BFNO2 — CID 175373036

IUPAC1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine
SMILESCCc1c(N)ccc2cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)ccc12
InChIInChI=1S/C24H27BFNO2/c1-6-18-19-10-7-16(13-15(19)8-12-22(18)27)20-11-9-17(14-21(20)26)25-28-23(2,3)24(4,5)29-25/h7-14H,6,27H2,1-5H3
InChIKeyZDJMHLBFXJFQAJ-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.09
Rot. Bonds3

About 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine

1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine (PubChem CID 175373036) has the molecular formula C24H27BFNO2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine.

Molecular Properties

Compound Name1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine
PubChem CID175373036
Molecular FormulaC24H27BFNO2
Molecular Weight391.30 g/mol
Exact Mass391.21
IUPAC Name1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine
SMILESCCc1c(N)ccc2cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)ccc12
InChIInChI=1S/C24H27BFNO2/c1-6-18-19-10-7-16(13-15(19)8-12-22(18)27)20-11-9-17(14-21(20)26)25-28-23(2,3)24(4,5)29-25/h7-14H,6,27H2,1-5H3
InChIKeyZDJMHLBFXJFQAJ-UHFFFAOYSA-N
XLogP5.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine?
The IUPAC name of 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine (CID 175373036) is 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine.
What is the SMILES notation for 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine?
The canonical SMILES for 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine is CCc1c(N)ccc2cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)ccc12.
What is the InChIKey of 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine?
The InChIKey is ZDJMHLBFXJFQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BFNO2/c1-6-18-19-10-7-16(13-15(19)8-12-22(18)27)20-11-9-17(14-21(20)26)25-28-23(2,3)24(4,5)29-25/h7-14H,6,27H2,1-5H3.
What are the key properties of 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine?
1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine has a molecular weight of 391.30 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-amine is sourced from PubChem (CID 175373036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).