N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline

C16H15FN2O2 — CID 60706732

IUPACN-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H15FN2O2/c17-13-8-9-14(15(10-13)19(20)21)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2
InChIKeyHJAXFKAKLKXTSQ-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.30
Rot. Bonds5

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

N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline (PubChem CID 60706732) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
PubChem CID60706732
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC NameN-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H15FN2O2/c17-13-8-9-14(15(10-13)19(20)21)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2
InChIKeyHJAXFKAKLKXTSQ-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-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline
CID 43785510
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
CID 94156800
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
CID 32806144
N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
CID 18133146
4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline
CID 133398628
N-[cyclopropyl(phenyl)methyl]-2,4,5-trifluoroaniline
CID 62814505
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
CID 133331978

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline (CID 60706732) is N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NC(c1ccccc1)C1CC1.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline?
The InChIKey is HJAXFKAKLKXTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-13-8-9-14(15(10-13)19(20)21)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2.
What are the key properties of N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline?
N-[cyclopropyl(phenyl)methyl]-4-fluoro-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(phenyl)methyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 60706732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).