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

C12H16F2N2O2 — CID 103462610

IUPACN-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
SMILESCCC(C)(C)CNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-4-12(2,3)7-15-11-9(16(17)18)6-5-8(13)10(11)14/h5-6,15H,4,7H2,1-3H3
InChIKeyHNSJYBSVNCYLQL-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.72
Rot. Bonds5

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

N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline (PubChem CID 103462610) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
PubChem CID103462610
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC NameN-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
SMILESCCC(C)(C)CNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-4-12(2,3)7-15-11-9(16(17)18)6-5-8(13)10(11)14/h5-6,15H,4,7H2,1-3H3
InChIKeyHNSJYBSVNCYLQL-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
CID 55086018
3-(2,3-difluoro-6-nitroanilino)-N-ethylpropanamide
CID 113410718
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
4-(2,3-difluoro-6-nitroanilino)butan-1-ol
CID 106842471
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
CID 62532304
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830
2,3-difluoro-N-(3-methoxy-2-methylpropyl)-6-nitroaniline
CID 62531449
3-(2,3-difluoro-6-nitroanilino)-2-hydroxypropanamide
CID 114153466

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline?
The IUPAC name of N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline (CID 103462610) is N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline?
The canonical SMILES for N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline is CCC(C)(C)CNc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline?
The InChIKey is HNSJYBSVNCYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-4-12(2,3)7-15-11-9(16(17)18)6-5-8(13)10(11)14/h5-6,15H,4,7H2,1-3H3.
What are the key properties of N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline?
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline has a molecular weight of 258.27 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline is sourced from PubChem (CID 103462610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).