N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline

C11H14F2N2O2 — CID 81310142

IUPACN-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
SMILESCC(C)(C)CNc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O2/c1-11(2,3)6-14-10-8(13)4-7(12)5-9(10)15(16)17/h4-5,14H,6H2,1-3H3
InChIKeyBSHMJSUJPQRGMM-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.33
Rot. Bonds3

About N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline

N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline (PubChem CID 81310142) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
PubChem CID81310142
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC NameN-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
SMILESCC(C)(C)CNc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O2/c1-11(2,3)6-14-10-8(13)4-7(12)5-9(10)15(16)17/h4-5,14H,6H2,1-3H3
InChIKeyBSHMJSUJPQRGMM-UHFFFAOYSA-N
XLogP3.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.33
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'}

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Related Compounds

2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
2-amino-N-(2,4-difluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309738
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
CID 81312042
2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
CID 82836087
N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline (CID 81310142) is N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline is CC(C)(C)CNc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline?
The InChIKey is BSHMJSUJPQRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-11(2,3)6-14-10-8(13)4-7(12)5-9(10)15(16)17/h4-5,14H,6H2,1-3H3.
What are the key properties of N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline?
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline has a molecular weight of 244.24 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81310142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).