N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline

C13H17FN2O2 — CID 80751849

IUPACN-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
SMILESCCCCN(c1cc(F)cc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H17FN2O2/c1-2-3-6-15(11-4-5-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6H2,1H3
InChIKeyYOZCWASUQXUKRV-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.50
Rot. Bonds6

About N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline

N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline (PubChem CID 80751849) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
PubChem CID80751849
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC NameN-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
SMILESCCCCN(c1cc(F)cc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H17FN2O2/c1-2-3-6-15(11-4-5-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6H2,1H3
InChIKeyYOZCWASUQXUKRV-UHFFFAOYSA-N
XLogP3.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
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-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
CID 55205151
N-cyclopropyl-3-fluoro-N-(furan-2-ylmethyl)-5-nitroaniline
CID 80753176
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
3-[N-cyclobutyl-3-(ethylamino)-5-nitroanilino]propan-1-ol
CID 102875541
1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
CID 62872294
3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80820379
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
2-(N-cyclobutyl-3-ethoxy-5-nitroanilino)ethanol
CID 102869080
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
CID 80752537
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
N-ethyl-3-fluoro-N-(2-fluorophenyl)-5-nitroaniline
CID 80751737

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline?
The IUPAC name of N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline (CID 80751849) is N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline?
The canonical SMILES for N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline is CCCCN(c1cc(F)cc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline?
The InChIKey is YOZCWASUQXUKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-2-3-6-15(11-4-5-11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6H2,1H3.
What are the key properties of N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline?
N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline has a molecular weight of 252.29 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline is sourced from PubChem (CID 80751849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).