N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline

C15H23FN2O2 — CID 107334601

IUPACN-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
SMILESCC(C)CC(CC(C)C)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23FN2O2/c1-10(2)5-13(6-11(3)4)17-14-7-12(16)8-15(9-14)18(19)20/h7-11,13,17H,5-6H2,1-4H3
InChIKeyAIHWBHAGRLKMOG-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.61
Rot. Bonds7

About N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline

N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline (PubChem CID 107334601) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
PubChem CID107334601
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC NameN-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
SMILESCC(C)CC(CC(C)C)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23FN2O2/c1-10(2)5-13(6-11(3)4)17-14-7-12(16)8-15(9-14)18(19)20/h7-11,13,17H,5-6H2,1-4H3
InChIKeyAIHWBHAGRLKMOG-UHFFFAOYSA-N
XLogP4.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.61
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-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
CID 107335024
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline
CID 107334467
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998
N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline?
The IUPAC name of N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline (CID 107334601) is N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline?
The canonical SMILES for N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline is CC(C)CC(CC(C)C)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline?
The InChIKey is AIHWBHAGRLKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-10(2)5-13(6-11(3)4)17-14-7-12(16)8-15(9-14)18(19)20/h7-11,13,17H,5-6H2,1-4H3.
What are the key properties of N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline?
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline has a molecular weight of 282.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).