3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline

C12H16F2N2O3 — CID 115507985

IUPAC3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
SMILESCOCC(Nc1cc(F)cc(F)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16F2N2O3/c1-7(2)11(6-19-3)15-10-5-8(13)4-9(14)12(10)16(17)18/h4-5,7,11,15H,6H2,1-3H3
InChIKeyDWQVZOOSAPZPCV-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.96
Rot. Bonds6

About 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline

3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline (PubChem CID 115507985) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
PubChem CID115507985
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
SMILESCOCC(Nc1cc(F)cc(F)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H16F2N2O3/c1-7(2)11(6-19-3)15-10-5-8(13)4-9(14)12(10)16(17)18/h4-5,7,11,15H,6H2,1-3H3
InChIKeyDWQVZOOSAPZPCV-UHFFFAOYSA-N
XLogP2.96
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-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

(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 115507838
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935
2-(3,5-difluoro-2-nitroanilino)butanedioic acid
CID 115507496
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline (CID 115507985) is 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline is COCC(Nc1cc(F)cc(F)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline?
The InChIKey is DWQVZOOSAPZPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-7(2)11(6-19-3)15-10-5-8(13)4-9(14)12(10)16(17)18/h4-5,7,11,15H,6H2,1-3H3.
What are the key properties of 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline?
3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline has a molecular weight of 274.27 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 115507985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).