3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline

C11H14F2N2O2 — CID 113325498

IUPAC3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
SMILESCC(C)CCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O2/c1-7(2)3-4-14-10-6-8(12)5-9(13)11(10)15(16)17/h5-7,14H,3-4H2,1-2H3
InChIKeyMXGSCVNYQYMDQN-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.33
Rot. Bonds5

About 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline

3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline (PubChem CID 113325498) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
PubChem CID113325498
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
SMILESCC(C)CCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O2/c1-7(2)3-4-14-10-6-8(12)5-9(13)11(10)15(16)17/h5-7,14H,3-4H2,1-2H3
InChIKeyMXGSCVNYQYMDQN-UHFFFAOYSA-N
XLogP3.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
CID 104594423
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline (CID 113325498) is 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline is CC(C)CCNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline?
The InChIKey is MXGSCVNYQYMDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-7(2)3-4-14-10-6-8(12)5-9(13)11(10)15(16)17/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline?
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline has a molecular weight of 244.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline is sourced from PubChem (CID 113325498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).