4-fluoro-N-(2-methylpentyl)-3-nitroaniline

C12H17FN2O2 — CID 43719207

IUPAC4-fluoro-N-(2-methylpentyl)-3-nitroaniline
SMILESCCCC(C)CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O2/c1-3-4-9(2)8-14-10-5-6-11(13)12(7-10)15(16)17/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyUFOKHHQMOBWOFU-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.58
Rot. Bonds6

About 4-fluoro-N-(2-methylpentyl)-3-nitroaniline

4-fluoro-N-(2-methylpentyl)-3-nitroaniline (PubChem CID 43719207) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylpentyl)-3-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-(2-methylpentyl)-3-nitroaniline
PubChem CID43719207
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name4-fluoro-N-(2-methylpentyl)-3-nitroaniline
SMILESCCCC(C)CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O2/c1-3-4-9(2)8-14-10-5-6-11(13)12(7-10)15(16)17/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyUFOKHHQMOBWOFU-UHFFFAOYSA-N
XLogP3.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.58
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-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
2-(4-fluoro-3-nitroanilino)-N-propylacetamide
CID 32897607
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460
4-(2-hydroxypentylamino)-2-nitrobenzonitrile
CID 113495881
3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol
CID 65338241
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
4-chloro-N-(2,4-dimethylpentyl)-3-nitroaniline
CID 114200576
5-amino-N-(4-fluoro-3-nitrophenyl)-4-methylpentanamide
CID 82011167
3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylpentyl)-3-nitroaniline?
The IUPAC name of 4-fluoro-N-(2-methylpentyl)-3-nitroaniline (CID 43719207) is 4-fluoro-N-(2-methylpentyl)-3-nitroaniline.
What is the SMILES notation for 4-fluoro-N-(2-methylpentyl)-3-nitroaniline?
The canonical SMILES for 4-fluoro-N-(2-methylpentyl)-3-nitroaniline is CCCC(C)CNc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(2-methylpentyl)-3-nitroaniline?
The InChIKey is UFOKHHQMOBWOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-3-4-9(2)8-14-10-5-6-11(13)12(7-10)15(16)17/h5-7,9,14H,3-4,8H2,1-2H3.
What are the key properties of 4-fluoro-N-(2-methylpentyl)-3-nitroaniline?
4-fluoro-N-(2-methylpentyl)-3-nitroaniline has a molecular weight of 240.28 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylpentyl)-3-nitroaniline is sourced from PubChem (CID 43719207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).