N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine

C14H10FN3O3 — CID 79881115

IUPACN-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3cccc(F)c3)oc2c1
InChIInChI=1S/C14H10FN3O3/c15-10-3-1-2-9(6-10)8-16-14-17-12-5-4-11(18(19)20)7-13(12)21-14/h1-7H,8H2,(H,16,17)
InChIKeyADEQTXIJUQDRQS-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.49
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine

N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881115) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79881115
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC NameN-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3cccc(F)c3)oc2c1
InChIInChI=1S/C14H10FN3O3/c15-10-3-1-2-9(6-10)8-16-14-17-12-5-4-11(18(19)20)7-13(12)21-14/h1-7H,8H2,(H,16,17)
InChIKeyADEQTXIJUQDRQS-UHFFFAOYSA-N
XLogP3.49
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.49
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-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
N-[(3-fluorophenyl)methyl]-1,3-benzoxazol-2-amine
CID 47170554
6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725890
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79882402
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881717

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine (CID 79881115) is N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NCc3cccc(F)c3)oc2c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is ADEQTXIJUQDRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c15-10-3-1-2-9(6-10)8-16-14-17-12-5-4-11(18(19)20)7-13(12)21-14/h1-7H,8H2,(H,16,17).
What are the key properties of N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 287.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).