N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline

C12H16F2N2O2 — CID 114048007

IUPACN-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
SMILESCC(C)(C)CCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16F2N2O2/c1-12(2,3)4-5-15-11-9(13)6-8(16(17)18)7-10(11)14/h6-7,15H,4-5H2,1-3H3
InChIKeyCVOMUQJZQTZRKB-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.72
Rot. Bonds4

About N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline

N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline (PubChem CID 114048007) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
PubChem CID114048007
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC NameN-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
SMILESCC(C)(C)CCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16F2N2O2/c1-12(2,3)4-5-15-11-9(13)6-8(16(17)18)7-10(11)14/h6-7,15H,4-5H2,1-3H3
InChIKeyCVOMUQJZQTZRKB-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,3-dimethylbutyl)-2,6-difluoro-4-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-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103828442
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
CID 133434958
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 103828448
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 103828468
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline (CID 114048007) is N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline is CC(C)(C)CCNc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline?
The InChIKey is CVOMUQJZQTZRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-12(2,3)4-5-15-11-9(13)6-8(16(17)18)7-10(11)14/h6-7,15H,4-5H2,1-3H3.
What are the key properties of N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline?
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline has a molecular weight of 258.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline is sourced from PubChem (CID 114048007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).