2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

C22H23BFNO2 — CID 154713242

IUPAC2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2cc3ccccc3c(N)c2-c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C22H23BFNO2/c1-21(2)22(3,4)27-23(26-21)18-13-15-7-5-6-8-17(15)20(25)19(18)14-9-11-16(24)12-10-14/h5-13H,25H2,1-4H3
InChIKeyZDTWORUIMBDJLB-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.53
Rot. Bonds2

About 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (PubChem CID 154713242) has the molecular formula C22H23BFNO2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
PubChem CID154713242
Molecular FormulaC22H23BFNO2
Molecular Weight363.24 g/mol
Exact Mass363.18
IUPAC Name2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2cc3ccccc3c(N)c2-c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C22H23BFNO2/c1-21(2)22(3,4)27-23(26-21)18-13-15-7-5-6-8-17(15)20(25)19(18)14-9-11-16(24)12-10-14/h5-13H,25H2,1-4H3
InChIKeyZDTWORUIMBDJLB-UHFFFAOYSA-N
XLogP4.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.53
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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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 53217195
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 139270028
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 162526804
3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 71654106
3-[(1S)-2-(2-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 176421590
3-[(1S)-2-(3-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 176421591
2-Fluoroanthracen-1-amine
CID 21661207
3-(3-Fluorophenyl)-1-(2-methylphenyl)naphthalen-2-amine
CID 69301528
15-(2-Fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine
CID 89397961
2,3-Difluorochrysen-1-amine
CID 140410704
2-[Bis(4-fluorophenyl)methyl]naphthalen-1-amine
CID 141444204
8-Fluoro-2,7-dimethylphenanthren-1-amine
CID 143612339

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The IUPAC name of 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (CID 154713242) is 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The canonical SMILES for 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is CC1(C)OB(c2cc3ccccc3c(N)c2-c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The InChIKey is ZDTWORUIMBDJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BFNO2/c1-21(2)22(3,4)27-23(26-21)18-13-15-7-5-6-8-17(15)20(25)19(18)14-9-11-16(24)12-10-14/h5-13H,25H2,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine has a molecular weight of 363.24 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is sourced from PubChem (CID 154713242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).