N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline

C14H11F3N2O2 — CID 115526428

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(C(F)F)c2)c(F)c1
InChIInChI=1S/C14H11F3N2O2/c15-12-7-11(19(20)21)4-5-13(12)18-8-9-2-1-3-10(6-9)14(16)17/h1-7,14,18H,8H2
InChIKeyMRUMBCUBQAKXEG-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.28
Rot. Bonds5

About N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline

N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline (PubChem CID 115526428) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
PubChem CID115526428
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(C(F)F)c2)c(F)c1
InChIInChI=1S/C14H11F3N2O2/c15-12-7-11(19(20)21)4-5-13(12)18-8-9-2-1-3-10(6-9)14(16)17/h1-7,14,18H,8H2
InChIKeyMRUMBCUBQAKXEG-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.28
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'}

Analyze N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
CID 115526697
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
CID 60872206
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline
CID 115526484
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
2-fluoro-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-nitroaniline
CID 48557266
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
5-bromo-N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115526124

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline (CID 115526428) is N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cccc(C(F)F)c2)c(F)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline?
The InChIKey is MRUMBCUBQAKXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-12-7-11(19(20)21)4-5-13(12)18-8-9-2-1-3-10(6-9)14(16)17/h1-7,14,18H,8H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline?
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline has a molecular weight of 296.25 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 115526428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).