7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

C13H13FN2O — CID 139771057

IUPAC7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESNc1onc2c1CCCC2c1cccc(F)c1
InChIInChI=1S/C13H13FN2O/c14-9-4-1-3-8(7-9)10-5-2-6-11-12(10)16-17-13(11)15/h1,3-4,7,10H,2,5-6,15H2
InChIKeyCOYZQCZWKKKKQH-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.86
Rot. Bonds1

About 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (PubChem CID 139771057) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.

Molecular Properties

Compound Name7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
PubChem CID139771057
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESNc1onc2c1CCCC2c1cccc(F)c1
InChIInChI=1S/C13H13FN2O/c14-9-4-1-3-8(7-9)10-5-2-6-11-12(10)16-17-13(11)15/h1,3-4,7,10H,2,5-6,15H2
InChIKeyCOYZQCZWKKKKQH-UHFFFAOYSA-N
XLogP2.86
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The IUPAC name of 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (CID 139771057) is 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.
What is the SMILES notation for 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The canonical SMILES for 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is Nc1onc2c1CCCC2c1cccc(F)c1.
What is the InChIKey of 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The InChIKey is COYZQCZWKKKKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-9-4-1-3-8(7-9)10-5-2-6-11-12(10)16-17-13(11)15/h1,3-4,7,10H,2,5-6,15H2.
What are the key properties of 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine has a molecular weight of 232.26 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is sourced from PubChem (CID 139771057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).