2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline

C14H12F2N2O3 — CID 81305794

IUPAC2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
SMILESCOc1ccc(CNc2c(F)cccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H12F2N2O3/c1-21-13-6-5-9(7-11(13)16)8-17-14-10(15)3-2-4-12(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeyZVQGYSZTLPQOCP-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.49
Rot. Bonds5

About 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline

2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline (PubChem CID 81305794) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
PubChem CID81305794
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
SMILESCOc1ccc(CNc2c(F)cccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H12F2N2O3/c1-21-13-6-5-9(7-11(13)16)8-17-14-10(15)3-2-4-12(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeyZVQGYSZTLPQOCP-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'}

Analyze 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-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-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
CID 81306899
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
CID 107936238
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline?
The IUPAC name of 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline (CID 81305794) is 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline?
The canonical SMILES for 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline is COc1ccc(CNc2c(F)cccc2[N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline?
The InChIKey is ZVQGYSZTLPQOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-21-13-6-5-9(7-11(13)16)8-17-14-10(15)3-2-4-12(14)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline?
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-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 2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline is sourced from PubChem (CID 81305794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).