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

C19H30BFN2O4 — CID 140744588

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline
SMILESCC(C)CN(CC(C)C)c1c(F)cc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H30BFN2O4/c1-13(2)9-22(10-14(3)4)18-16(21)7-15(8-17(18)23(24)25)20-26-11-19(5,6)12-27-20/h7-8,13-14H,9-12H2,1-6H3
InChIKeyCVIKAGJWPSMYBK-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.62
Rot. Bonds7

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

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline (PubChem CID 140744588) has the molecular formula C19H30BFN2O4 and a molecular weight of 380.27 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline
PubChem CID140744588
Molecular FormulaC19H30BFN2O4
Molecular Weight380.27 g/mol
Exact Mass380.23
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline
SMILESCC(C)CN(CC(C)C)c1c(F)cc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H30BFN2O4/c1-13(2)9-22(10-14(3)4)18-16(21)7-15(8-17(18)23(24)25)20-26-11-19(5,6)12-27-20/h7-8,13-14H,9-12H2,1-6H3
InChIKeyCVIKAGJWPSMYBK-UHFFFAOYSA-N
XLogP3.62
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.62
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'}

Analyze 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline
CID 140744477
2-fluoro-4-(isocyanomethyl)-N,N-bis(2-methylpropyl)-6-nitroaniline
CID 153448567
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
CID 123454503
2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 58688030
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol
CID 140744471
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one
CID 131566172
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 103591616
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
N-methyl-N-(2-methylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20503007
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 79173214
2-[(3-fluoro-4-nitrophenoxy)methyl]-2-methyloxirane
CID 66335072
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline (CID 140744588) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline is CC(C)CN(CC(C)C)c1c(F)cc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline?
The InChIKey is CVIKAGJWPSMYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFN2O4/c1-13(2)9-22(10-14(3)4)18-16(21)7-15(8-17(18)23(24)25)20-26-11-19(5,6)12-27-20/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline has a molecular weight of 380.27 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline is sourced from PubChem (CID 140744588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).