3,5-difluoro-2-nitro-N-pentylaniline

C11H14F2N2O2 — CID 113325497

IUPAC3,5-difluoro-2-nitro-N-pentylaniline
SMILESCCCCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O2/c1-2-3-4-5-14-10-7-8(12)6-9(13)11(10)15(16)17/h6-7,14H,2-5H2,1H3
InChIKeyYHSIYWAHYJHEME-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.48
Rot. Bonds6

About 3,5-difluoro-2-nitro-N-pentylaniline

3,5-difluoro-2-nitro-N-pentylaniline (PubChem CID 113325497) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-pentylaniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-pentylaniline
PubChem CID113325497
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name3,5-difluoro-2-nitro-N-pentylaniline
SMILESCCCCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O2/c1-2-3-4-5-14-10-7-8(12)6-9(13)11(10)15(16)17/h6-7,14H,2-5H2,1H3
InChIKeyYHSIYWAHYJHEME-UHFFFAOYSA-N
XLogP3.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)butane-1,4-diamine
CID 113325462
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol
CID 106290675

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-N-pentylaniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-pentylaniline (CID 113325497) is 3,5-difluoro-2-nitro-N-pentylaniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-pentylaniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-pentylaniline is CCCCCNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-2-nitro-N-pentylaniline?
The InChIKey is YHSIYWAHYJHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-2-3-4-5-14-10-7-8(12)6-9(13)11(10)15(16)17/h6-7,14H,2-5H2,1H3.
What are the key properties of 3,5-difluoro-2-nitro-N-pentylaniline?
3,5-difluoro-2-nitro-N-pentylaniline has a molecular weight of 244.24 g/mol, XLogP of 3.48, 6 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-pentylaniline is sourced from PubChem (CID 113325497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).