N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline

C11H13FN2O2 — CID 60876882

IUPACN-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCC2CCC2)c1
InChIInChI=1S/C11H13FN2O2/c12-9-4-10(6-11(5-9)14(15)16)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7H2
InChIKeyXCJQVTHWOGRDMP-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.95
Rot. Bonds4

About N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline

N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline (PubChem CID 60876882) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
PubChem CID60876882
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC NameN-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCC2CCC2)c1
InChIInChI=1S/C11H13FN2O2/c12-9-4-10(6-11(5-9)14(15)16)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7H2
InChIKeyXCJQVTHWOGRDMP-UHFFFAOYSA-N
XLogP2.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.95
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-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline
CID 131072578
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
3-N-(cyclohexylmethyl)-5-fluorobenzene-1,3-diamine
CID 60876329
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
2-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide
CID 79401426
N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
3-chloro-N-(cyclohexylmethyl)-5-fluoroaniline
CID 107364208

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline?
The IUPAC name of N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline (CID 60876882) is N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline?
The canonical SMILES for N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline is O=[N+]([O-])c1cc(F)cc(NCC2CCC2)c1.
What is the InChIKey of N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline?
The InChIKey is XCJQVTHWOGRDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-9-4-10(6-11(5-9)14(15)16)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7H2.
What are the key properties of N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline?
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline has a molecular weight of 224.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline is sourced from PubChem (CID 60876882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).