N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline

C11H10ClFN4O2 — CID 78840585

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
SMILESCn1c(Cl)cnc1CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClFN4O2/c1-16-10(12)5-15-11(16)6-14-7-2-3-8(13)9(4-7)17(18)19/h2-5,14H,6H2,1H3
InChIKeyBCHVFTLIHNJPIH-UHFFFAOYSA-N
MW284.68 g/mol
LogP2.73
Rot. Bonds4

About N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline (PubChem CID 78840585) has the molecular formula C11H10ClFN4O2 and a molecular weight of 284.68 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
PubChem CID78840585
Molecular FormulaC11H10ClFN4O2
Molecular Weight284.68 g/mol
Exact Mass284.05
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
SMILESCn1c(Cl)cnc1CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClFN4O2/c1-16-10(12)5-15-11(16)6-14-7-2-3-8(13)9(4-7)17(18)19/h2-5,14H,6H2,1H3
InChIKeyBCHVFTLIHNJPIH-UHFFFAOYSA-N
XLogP2.73
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 52.73
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

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
CID 78840623
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline
CID 36587627
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-ethyl-4-methylaniline
CID 113355959
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789172
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
3-bromo-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylaniline
CID 55200591
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline
CID 103398802
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline (CID 78840585) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline is Cn1c(Cl)cnc1CNc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline?
The InChIKey is BCHVFTLIHNJPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4O2/c1-16-10(12)5-15-11(16)6-14-7-2-3-8(13)9(4-7)17(18)19/h2-5,14H,6H2,1H3.
What are the key properties of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline has a molecular weight of 284.68 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline is sourced from PubChem (CID 78840585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).