3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline

C13H18F2N2O2 — CID 83144735

IUPAC3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
SMILESCC(CNc1cc(F)cc(F)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H18F2N2O2/c1-8(13(2,3)4)7-16-11-6-9(14)5-10(15)12(11)17(18)19/h5-6,8,16H,7H2,1-4H3
InChIKeyVXRMNJNSUKLDKD-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.97
Rot. Bonds4

About 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline

3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline (PubChem CID 83144735) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
PubChem CID83144735
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
SMILESCC(CNc1cc(F)cc(F)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H18F2N2O2/c1-8(13(2,3)4)7-16-11-6-9(14)5-10(15)12(11)17(18)19/h5-6,8,16H,7H2,1-4H3
InChIKeyVXRMNJNSUKLDKD-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.97
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

4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
CID 104594423
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
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
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol
CID 106290675
3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 115507985
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline (CID 83144735) is 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline is CC(CNc1cc(F)cc(F)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline?
The InChIKey is VXRMNJNSUKLDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-8(13(2,3)4)7-16-11-6-9(14)5-10(15)12(11)17(18)19/h5-6,8,16H,7H2,1-4H3.
What are the key properties of 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline?
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline has a molecular weight of 272.29 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline is sourced from PubChem (CID 83144735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).