2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine

C15H12F3N3O — CID 163612515

IUPAC2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
SMILESCc1cc(N)ccc1-c1nc2cc(N)cc(C(F)(F)F)c2o1
InChIInChI=1S/C15H12F3N3O/c1-7-4-8(19)2-3-10(7)14-21-12-6-9(20)5-11(13(12)22-14)15(16,17)18/h2-6H,19-20H2,1H3
InChIKeyVMQCHVZZHJUVND-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.99
Rot. Bonds1

About 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine

2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine (PubChem CID 163612515) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
PubChem CID163612515
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
SMILESCc1cc(N)ccc1-c1nc2cc(N)cc(C(F)(F)F)c2o1
InChIInChI=1S/C15H12F3N3O/c1-7-4-8(19)2-3-10(7)14-21-12-6-9(20)5-11(13(12)22-14)15(16,17)18/h2-6H,19-20H2,1H3
InChIKeyVMQCHVZZHJUVND-UHFFFAOYSA-N
XLogP3.99
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.99
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
2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine
CID 163612509
4-[4-[4-[4-amino-2-(trifluoromethyl)phenyl]phenyl]phenyl]-3-methylaniline
CID 170266599
2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 91675007
5-bromo-2-(4-fluoro-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728936
3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910789
2-(5-chloro-2-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 91673887
5-(4-amino-2-methylphenyl)-1,2,4-oxadiazol-3-amine
CID 65418129
2-methyl-4-(trifluoromethyl)quinolin-7-amine
CID 58489039
2-(2-methylphenyl)-1,3-benzoxazol-6-amine
CID 6457922
7-methyl-1,3-benzoxazole-2,5-diamine
CID 95910767
4-fluoro-3-methyl-5-(trifluoromethyl)aniline
CID 86277674

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine (CID 163612515) is 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine is Cc1cc(N)ccc1-c1nc2cc(N)cc(C(F)(F)F)c2o1.
What is the InChIKey of 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
The InChIKey is VMQCHVZZHJUVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-7-4-8(19)2-3-10(7)14-21-12-6-9(20)5-11(13(12)22-14)15(16,17)18/h2-6H,19-20H2,1H3.
What are the key properties of 2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine?
2-(4-amino-2-methylphenyl)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine has a molecular weight of 307.28 g/mol, XLogP of 3.99, 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)-7-(trifluoromethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 163612515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).