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

C15H12F4N2O3 — CID 133474708

IUPAC2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(C(F)F)cc2)c(OC(F)F)c1
InChIInChI=1S/C15H12F4N2O3/c16-14(17)10-3-1-9(2-4-10)8-20-12-6-5-11(21(22)23)7-13(12)24-15(18)19/h1-7,14-15,20H,8H2
InChIKeyPBESLVBERYGZCI-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.75
Rot. Bonds7

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

2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline (PubChem CID 133474708) has the molecular formula C15H12F4N2O3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
PubChem CID133474708
Molecular FormulaC15H12F4N2O3
Molecular Weight344.26 g/mol
Exact Mass344.08
IUPAC Name2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(C(F)F)cc2)c(OC(F)F)c1
InChIInChI=1S/C15H12F4N2O3/c16-14(17)10-3-1-9(2-4-10)8-20-12-6-5-11(21(22)23)7-13(12)24-15(18)19/h1-7,14-15,20H,8H2
InChIKeyPBESLVBERYGZCI-UHFFFAOYSA-N
XLogP4.75
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-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

2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
CID 133467157
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
1-(difluoromethyl)-4-nitrobenzene
CID 640443
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline (CID 133474708) is 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(C(F)F)cc2)c(OC(F)F)c1.
What is the InChIKey of 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline?
The InChIKey is PBESLVBERYGZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O3/c16-14(17)10-3-1-9(2-4-10)8-20-12-6-5-11(21(22)23)7-13(12)24-15(18)19/h1-7,14-15,20H,8H2.
What are the key properties of 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline?
2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline has a molecular weight of 344.26 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline is sourced from PubChem (CID 133474708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).