2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine

C14H12FN3O — CID 163612509

IUPAC2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine
SMILESCc1cc(N)ccc1-c1nc2cc(N)c(F)cc2o1
InChIInChI=1S/C14H12FN3O/c1-7-4-8(16)2-3-9(7)14-18-12-6-11(17)10(15)5-13(12)19-14/h2-6H,16-17H2,1H3
InChIKeyYNOWMKSGNZUMSJ-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.11
Rot. Bonds1

About 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine

2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine (PubChem CID 163612509) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine
PubChem CID163612509
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine
SMILESCc1cc(N)ccc1-c1nc2cc(N)c(F)cc2o1
InChIInChI=1S/C14H12FN3O/c1-7-4-8(16)2-3-9(7)14-18-12-6-11(17)10(15)5-13(12)19-14/h2-6H,16-17H2,1H3
InChIKeyYNOWMKSGNZUMSJ-UHFFFAOYSA-N
XLogP3.11
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(6-fluoro-1,3-benzoxazol-2-yl)-3-methylaniline
CID 63675808
4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 54937320
2-(2-methylphenyl)-1,3-benzoxazol-6-amine
CID 6457922
5-chloro-2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82720968
4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
CID 107795668
2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
CID 163612515
2-(5-amino-1,3-benzoxazol-2-yl)-5-methylphenol
CID 136802404
2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine
CID 79802029
2-(4-fluoro-2-iodophenyl)-1,3-benzoxazol-6-amine
CID 114029281
4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 82720762
2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline
CID 82720137
2-(4-chloro-2,5-difluorophenyl)-1,3-benzoxazol-6-amine
CID 82771441

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine (CID 163612509) is 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine is Cc1cc(N)ccc1-c1nc2cc(N)c(F)cc2o1.
What is the InChIKey of 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine?
The InChIKey is YNOWMKSGNZUMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-7-4-8(16)2-3-9(7)14-18-12-6-11(17)10(15)5-13(12)19-14/h2-6H,16-17H2,1H3.
What are the key properties of 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine?
2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine has a molecular weight of 257.27 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163612509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).