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

C16H15FN2O2 — CID 94156800

IUPACN-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N[C@@H](c2ccccc2)C2CC2)c(F)c1
InChIInChI=1S/C16H15FN2O2/c17-14-10-13(19(20)21)8-9-15(14)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2/t16-/m0/s1
InChIKeyAVNXRRSVRUBVLS-INIZCTEOSA-N
MW286.31 g/mol
LogP4.30
Rot. Bonds5

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

N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline (PubChem CID 94156800) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
PubChem CID94156800
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC NameN-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N[C@@H](c2ccccc2)C2CC2)c(F)c1
InChIInChI=1S/C16H15FN2O2/c17-14-10-13(19(20)21)8-9-15(14)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2/t16-/m0/s1
InChIKeyAVNXRRSVRUBVLS-INIZCTEOSA-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(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
N-[cyclopropyl(phenyl)methyl]-2,4,5-trifluoroaniline
CID 62814505
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline
CID 43785510
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
N-[cyclohexyl(phenyl)methyl]-2-fluoroaniline
CID 43094793
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215
N-[cyclopropyl(phenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 46513490

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline (CID 94156800) is N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(N[C@@H](c2ccccc2)C2CC2)c(F)c1.
What is the InChIKey of N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline?
The InChIKey is AVNXRRSVRUBVLS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15FN2O2/c17-14-10-13(19(20)21)8-9-15(14)18-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,18H,6-7H2/t16-/m0/s1.
What are the key properties of N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline?
N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-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-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 94156800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).