7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C15H10F3IN2O — CID 146484443

IUPAC7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1I
InChIInChI=1S/C15H10F3IN2O/c1-8-5-6-11-13(12(8)19)22-21-14(11)20-10-4-2-3-9(7-10)15(16,17)18/h2-7H,1H3,(H,20,21)
InChIKeyZNLWJENDJLEGFI-UHFFFAOYSA-N
MW418.16 g/mol
LogP5.50
Rot. Bonds2

About 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146484443) has the molecular formula C15H10F3IN2O and a molecular weight of 418.16 g/mol. Its IUPAC name is 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146484443
Molecular FormulaC15H10F3IN2O
Molecular Weight418.16 g/mol
Exact Mass417.98
IUPAC Name7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1I
InChIInChI=1S/C15H10F3IN2O/c1-8-5-6-11-13(12(8)19)22-21-14(11)20-10-4-2-3-9(7-10)15(16,17)18/h2-7H,1H3,(H,20,21)
InChIKeyZNLWJENDJLEGFI-UHFFFAOYSA-N
XLogP5.50
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.16
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine
CID 146484447
7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 177375425
2,2,2-trifluoro-N-(7-iodo-6-methyl-1,2-benzoxazol-3-yl)acetamide
CID 86607604
7-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 44626307
N-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-3-amine
CID 53375004
3-phenyl-N-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53053132
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
6-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 141366646
6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522851
N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen
CID 156643837
6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 67339476
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968246

Frequently Asked Questions

What is the IUPAC name of 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146484443) is 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1I.
What is the InChIKey of 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is ZNLWJENDJLEGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3IN2O/c1-8-5-6-11-13(12(8)19)22-21-14(11)20-10-4-2-3-9(7-10)15(16,17)18/h2-7H,1H3,(H,20,21).
What are the key properties of 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 418.16 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146484443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).