2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline

C11H9ClF2N4O2 — CID 133276568

IUPAC2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2nccn2C(F)F)c(Cl)c1
InChIInChI=1S/C11H9ClF2N4O2/c12-8-5-7(18(19)20)1-2-9(8)16-6-10-15-3-4-17(10)11(13)14/h1-5,11,16H,6H2
InChIKeyXYRAYNJYAAIMIQ-UHFFFAOYSA-N
MW302.67 g/mol
LogP3.45
Rot. Bonds5

About 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline

2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline (PubChem CID 133276568) has the molecular formula C11H9ClF2N4O2 and a molecular weight of 302.67 g/mol. Its IUPAC name is 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline
PubChem CID133276568
Molecular FormulaC11H9ClF2N4O2
Molecular Weight302.67 g/mol
Exact Mass302.04
IUPAC Name2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2nccn2C(F)F)c(Cl)c1
InChIInChI=1S/C11H9ClF2N4O2/c12-8-5-7(18(19)20)1-2-9(8)16-6-10-15-3-4-17(10)11(13)14/h1-5,11,16H,6H2
InChIKeyXYRAYNJYAAIMIQ-UHFFFAOYSA-N
XLogP3.45
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 53.45
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-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
CID 43781643
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
5,7-dichloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,1,3-benzothiadiazol-4-amine
CID 65475634
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,6-difluoroaniline
CID 43142893
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile
CID 104843644
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline (CID 133276568) is 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2nccn2C(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline?
The InChIKey is XYRAYNJYAAIMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N4O2/c12-8-5-7(18(19)20)1-2-9(8)16-6-10-15-3-4-17(10)11(13)14/h1-5,11,16H,6H2.
What are the key properties of 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline?
2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline has a molecular weight of 302.67 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-nitroaniline is sourced from PubChem (CID 133276568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).