4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline

C17H14F2N4O2 — CID 133274404

IUPAC4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline
SMILESCc1nccn1-c1ccc(CNc2ccc(F)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N4O2/c1-11-20-6-7-22(11)16-5-2-12(8-14(16)19)10-21-15-4-3-13(18)9-17(15)23(24)25/h2-9,21H,10H2,1H3
InChIKeyJHIIOFTVLUXFHP-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.98
Rot. Bonds5

About 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline

4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline (PubChem CID 133274404) has the molecular formula C17H14F2N4O2 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline
PubChem CID133274404
Molecular FormulaC17H14F2N4O2
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline
SMILESCc1nccn1-c1ccc(CNc2ccc(F)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N4O2/c1-11-20-6-7-22(11)16-5-2-12(8-14(16)19)10-21-15-4-3-13(18)9-17(15)23(24)25/h2-9,21H,10H2,1H3
InChIKeyJHIIOFTVLUXFHP-UHFFFAOYSA-N
XLogP3.98
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133274418
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 86845340
3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441220
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
4-bromo-5-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303823
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
CID 47983181
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918426
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline (CID 133274404) is 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline is Cc1nccn1-c1ccc(CNc2ccc(F)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline?
The InChIKey is JHIIOFTVLUXFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2/c1-11-20-6-7-22(11)16-5-2-12(8-14(16)19)10-21-15-4-3-13(18)9-17(15)23(24)25/h2-9,21H,10H2,1H3.
What are the key properties of 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline?
4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline has a molecular weight of 344.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline is sourced from PubChem (CID 133274404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).