N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline

C14H12F2N2O3 — CID 791677

IUPACN-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-21-14-5-3-11(18(19)20)7-13(14)17-8-9-6-10(15)2-4-12(9)16/h2-7,17H,8H2,1H3
InChIKeyNILUXAJZDHOAHC-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.49
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline

N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline (PubChem CID 791677) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
PubChem CID791677
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC NameN-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-21-14-5-3-11(18(19)20)7-13(14)17-8-9-6-10(15)2-4-12(9)16/h2-7,17H,8H2,1H3
InChIKeyNILUXAJZDHOAHC-UHFFFAOYSA-N
XLogP3.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.49
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'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methoxy-5-methylaniline
CID 43443545
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitroanilino)acetamide
CID 33173731
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline (CID 791677) is N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline?
The InChIKey is NILUXAJZDHOAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-21-14-5-3-11(18(19)20)7-13(14)17-8-9-6-10(15)2-4-12(9)16/h2-7,17H,8H2,1H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline?
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline has a molecular weight of 294.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline is sourced from PubChem (CID 791677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).