N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline

C16H15FN2O2 — CID 43785510

IUPACN-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H15FN2O2/c17-13-9-7-12(8-10-13)16(11-5-6-11)18-14-3-1-2-4-15(14)19(20)21/h1-4,7-11,16,18H,5-6H2
InChIKeyCZHUVBCZYKNGFE-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.30
Rot. Bonds5

About N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline

N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline (PubChem CID 43785510) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline
PubChem CID43785510
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC NameN-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H15FN2O2/c17-13-9-7-12(8-10-13)16(11-5-6-11)18-14-3-1-2-4-15(14)19(20)21/h1-4,7-11,16,18H,5-6H2
InChIKeyCZHUVBCZYKNGFE-UHFFFAOYSA-N
XLogP4.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.30
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

N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
CID 32806144
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-2-nitrobenzamide
CID 51951449
N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline
CID 43785516
N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
CID 94156800
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011
2-chloro-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43774044
2-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43772571
N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
CID 18133146
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline (CID 43785510) is N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NC(c1ccc(F)cc1)C1CC1.
What is the InChIKey of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline?
The InChIKey is CZHUVBCZYKNGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-13-9-7-12(8-10-13)16(11-5-6-11)18-14-3-1-2-4-15(14)19(20)21/h1-4,7-11,16,18H,5-6H2.
What are the key properties of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline?
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline has a molecular weight of 286.31 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 43785510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).