N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline

C12H15FN2O2 — CID 115690021

IUPACN-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCC1CCC1
InChIInChI=1S/C12H15FN2O2/c13-10-4-5-11(12(8-10)15(16)17)14-7-6-9-2-1-3-9/h4-5,8-9,14H,1-3,6-7H2
InChIKeyCWBZVVJTJNSBBD-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.34
Rot. Bonds5

About N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline

N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline (PubChem CID 115690021) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
PubChem CID115690021
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC NameN-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCC1CCC1
InChIInChI=1S/C12H15FN2O2/c13-10-4-5-11(12(8-10)15(16)17)14-7-6-9-2-1-3-9/h4-5,8-9,14H,1-3,6-7H2
InChIKeyCWBZVVJTJNSBBD-UHFFFAOYSA-N
XLogP3.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.34
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-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
CID 115687037
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
CID 51514225
4-fluoro-2-nitro-N-(3-piperidin-4-yloxypropyl)aniline
CID 63870853
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline?
The IUPAC name of N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline (CID 115690021) is N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NCCC1CCC1.
What is the InChIKey of N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline?
The InChIKey is CWBZVVJTJNSBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c13-10-4-5-11(12(8-10)15(16)17)14-7-6-9-2-1-3-9/h4-5,8-9,14H,1-3,6-7H2.
What are the key properties of N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline?
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline has a molecular weight of 238.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 115690021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).