2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline

C17H17FN2O — CID 43554572

IUPAC2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
SMILESCC(C)(C)c1ccc2oc(-c3c(N)cccc3F)nc2c1
InChIInChI=1S/C17H17FN2O/c1-17(2,3)10-7-8-14-13(9-10)20-16(21-14)15-11(18)5-4-6-12(15)19/h4-9H,19H2,1-3H3
InChIKeyTYMLNNPZZWOFDT-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.51
Rot. Bonds1

About 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline

2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline (PubChem CID 43554572) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
PubChem CID43554572
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
SMILESCC(C)(C)c1ccc2oc(-c3c(N)cccc3F)nc2c1
InChIInChI=1S/C17H17FN2O/c1-17(2,3)10-7-8-14-13(9-10)20-16(21-14)15-11(18)5-4-6-12(15)19/h4-9H,19H2,1-3H3
InChIKeyTYMLNNPZZWOFDT-UHFFFAOYSA-N
XLogP4.51
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
CID 46089030
5-tert-butyl-2-(2,5-difluorophenyl)-1,3-benzoxazole
CID 46089031
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
CID 63539691
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole
CID 129038043
5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole
CID 141362951
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 122642760

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
The IUPAC name of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline (CID 43554572) is 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline.
What is the SMILES notation for 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
The canonical SMILES for 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline is CC(C)(C)c1ccc2oc(-c3c(N)cccc3F)nc2c1.
What is the InChIKey of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
The InChIKey is TYMLNNPZZWOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-17(2,3)10-7-8-14-13(9-10)20-16(21-14)15-11(18)5-4-6-12(15)19/h4-9H,19H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline has a molecular weight of 284.33 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline is sourced from PubChem (CID 43554572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).