N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline

C16H11ClFN3O3 — CID 36587627

IUPACN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ncc(-c3ccc(Cl)cc3)o2)ccc1F
InChIInChI=1S/C16H11ClFN3O3/c17-11-3-1-10(2-4-11)15-8-20-16(24-15)9-19-12-5-6-13(18)14(7-12)21(22)23/h1-8,19H,9H2
InChIKeyHFFINZJUCSDIFV-UHFFFAOYSA-N
MW347.73 g/mol
LogP4.65
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline

N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline (PubChem CID 36587627) has the molecular formula C16H11ClFN3O3 and a molecular weight of 347.73 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline
PubChem CID36587627
Molecular FormulaC16H11ClFN3O3
Molecular Weight347.73 g/mol
Exact Mass347.05
IUPAC NameN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ncc(-c3ccc(Cl)cc3)o2)ccc1F
InChIInChI=1S/C16H11ClFN3O3/c17-11-3-1-10(2-4-11)15-8-20-16(24-15)9-19-12-5-6-13(18)14(7-12)21(22)23/h1-8,19H,9H2
InChIKeyHFFINZJUCSDIFV-UHFFFAOYSA-N
XLogP4.65
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 54.65
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-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
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
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-3-nitroaniline
CID 43785700
[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 134020114
2-[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylamino]phenyl]-N-propan-2-ylacetamide
CID 32998042
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
CID 30147587
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline (CID 36587627) is N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ncc(-c3ccc(Cl)cc3)o2)ccc1F.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline?
The InChIKey is HFFINZJUCSDIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O3/c17-11-3-1-10(2-4-11)15-8-20-16(24-15)9-19-12-5-6-13(18)14(7-12)21(22)23/h1-8,19H,9H2.
What are the key properties of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline?
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline has a molecular weight of 347.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline is sourced from PubChem (CID 36587627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).