6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine

C14H10FN3O3 — CID 67526985

IUPAC6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine
SMILESO=[N+]([O-])c1cccc(CNc2noc3cc(F)ccc23)c1
InChIInChI=1S/C14H10FN3O3/c15-10-4-5-12-13(7-10)21-17-14(12)16-8-9-2-1-3-11(6-9)18(19)20/h1-7H,8H2,(H,16,17)
InChIKeyOLWKZRHGWVHWMK-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.49
Rot. Bonds4

About 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine

6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine (PubChem CID 67526985) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine
PubChem CID67526985
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine
SMILESO=[N+]([O-])c1cccc(CNc2noc3cc(F)ccc23)c1
InChIInChI=1S/C14H10FN3O3/c15-10-4-5-12-13(7-10)21-17-14(12)16-8-9-2-1-3-11(6-9)18(19)20/h1-7H,8H2,(H,16,17)
InChIKeyOLWKZRHGWVHWMK-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

5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79881115
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine
CID 133299263
6-chloro-N-[(3-fluorophenyl)methyl]-4-nitropyridin-2-amine
CID 103888376
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine (CID 67526985) is 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine is O=[N+]([O-])c1cccc(CNc2noc3cc(F)ccc23)c1.
What is the InChIKey of 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine?
The InChIKey is OLWKZRHGWVHWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c15-10-4-5-12-13(7-10)21-17-14(12)16-8-9-2-1-3-11(6-9)18(19)20/h1-7H,8H2,(H,16,17).
What are the key properties of 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine?
6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-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 6-fluoro-N-[(3-nitrophenyl)methyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 67526985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).