N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline

C13H13F3N4O3 — CID 75379404

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline
SMILESCOc1cc(N(C)Cc2nccn2C(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13F3N4O3/c1-18(7-12-17-3-4-19(12)13(15)16)9-6-11(23-2)8(14)5-10(9)20(21)22/h3-6,13H,7H2,1-2H3
InChIKeyMWCFZSRFWAZESA-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.97
Rot. Bonds6

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline (PubChem CID 75379404) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline
PubChem CID75379404
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline
SMILESCOc1cc(N(C)Cc2nccn2C(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H13F3N4O3/c1-18(7-12-17-3-4-19(12)13(15)16)9-6-11(23-2)8(14)5-10(9)20(21)22/h3-6,13H,7H2,1-2H3
InChIKeyMWCFZSRFWAZESA-UHFFFAOYSA-N
XLogP2.97
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline (CID 75379404) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline is COc1cc(N(C)Cc2nccn2C(F)F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline?
The InChIKey is MWCFZSRFWAZESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-18(7-12-17-3-4-19(12)13(15)16)9-6-11(23-2)8(14)5-10(9)20(21)22/h3-6,13H,7H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline has a molecular weight of 330.27 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-fluoro-5-methoxy-N-methyl-2-nitroaniline is sourced from PubChem (CID 75379404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).