N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline

C13H10FIN2O2 — CID 66063890

IUPACN-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCc1ccc(F)cc1
InChIInChI=1S/C13H10FIN2O2/c14-10-3-1-9(2-4-10)8-16-12-6-5-11(15)7-13(12)17(18)19/h1-7,16H,8H2
InChIKeyHGFJPURIUMBXMH-UHFFFAOYSA-N
MW372.14 g/mol
LogP3.95
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline

N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline (PubChem CID 66063890) has the molecular formula C13H10FIN2O2 and a molecular weight of 372.14 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
PubChem CID66063890
Molecular FormulaC13H10FIN2O2
Molecular Weight372.14 g/mol
Exact Mass371.98
IUPAC NameN-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCc1ccc(F)cc1
InChIInChI=1S/C13H10FIN2O2/c14-10-3-1-9(2-4-10)8-16-12-6-5-11(15)7-13(12)17(18)19/h1-7,16H,8H2
InChIKeyHGFJPURIUMBXMH-UHFFFAOYSA-N
XLogP3.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-fluorophenyl)methyl]-4-iodo-2-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

4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline (CID 66063890) is N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline is O=[N+]([O-])c1cc(I)ccc1NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline?
The InChIKey is HGFJPURIUMBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN2O2/c14-10-3-1-9(2-4-10)8-16-12-6-5-11(15)7-13(12)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline?
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline has a molecular weight of 372.14 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline is sourced from PubChem (CID 66063890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).