N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline

C21H32BFN2O4 — CID 140744477

IUPACN-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline
SMILESCC(C)CN(c1c(F)cc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C21H32BFN2O4/c1-15(2)12-24(17-8-6-5-7-9-17)20-18(23)10-16(11-19(20)25(26)27)22-28-13-21(3,4)14-29-22/h10-11,15,17H,5-9,12-14H2,1-4H3
InChIKeyGSWHVOKMIJCWRY-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.30
Rot. Bonds6

About N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline

N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline (PubChem CID 140744477) has the molecular formula C21H32BFN2O4 and a molecular weight of 406.31 g/mol. Its IUPAC name is N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline.

Molecular Properties

Compound NameN-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline
PubChem CID140744477
Molecular FormulaC21H32BFN2O4
Molecular Weight406.31 g/mol
Exact Mass406.24
IUPAC NameN-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline
SMILESCC(C)CN(c1c(F)cc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C21H32BFN2O4/c1-15(2)12-24(17-8-6-5-7-9-17)20-18(23)10-16(11-19(20)25(26)27)22-28-13-21(3,4)14-29-22/h10-11,15,17H,5-9,12-14H2,1-4H3
InChIKeyGSWHVOKMIJCWRY-UHFFFAOYSA-N
XLogP4.30
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline
CID 140744588
1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 131745682
(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid
CID 135153794
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol
CID 140744471
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140744594
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
CID 145280080
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241
2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 58688030
N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171635
[4-[cyclopropyl(2-methylpropyl)amino]-3,5-difluorophenyl]methanol
CID 63076878

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline?
The IUPAC name of N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline (CID 140744477) is N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline.
What is the SMILES notation for N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline?
The canonical SMILES for N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline is CC(C)CN(c1c(F)cc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline?
The InChIKey is GSWHVOKMIJCWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BFN2O4/c1-15(2)12-24(17-8-6-5-7-9-17)20-18(23)10-16(11-19(20)25(26)27)22-28-13-21(3,4)14-29-22/h10-11,15,17H,5-9,12-14H2,1-4H3.
What are the key properties of N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline?
N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline has a molecular weight of 406.31 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline is sourced from PubChem (CID 140744477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).