2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine

C13H14F3N3O — CID 79893538

IUPAC2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(N3CCC(C(F)(F)F)CC3)nc12
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)8-4-6-19(7-5-8)12-18-11-9(17)2-1-3-10(11)20-12/h1-3,8H,4-7,17H2
InChIKeyNGPFTHJNQOYMJO-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.19
Rot. Bonds1

About 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine

2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine (PubChem CID 79893538) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine
PubChem CID79893538
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(N3CCC(C(F)(F)F)CC3)nc12
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)8-4-6-19(7-5-8)12-18-11-9(17)2-1-3-10(11)20-12/h1-3,8H,4-7,17H2
InChIKeyNGPFTHJNQOYMJO-UHFFFAOYSA-N
XLogP3.19
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine (CID 79893538) is 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine is Nc1cccc2oc(N3CCC(C(F)(F)F)CC3)nc12.
What is the InChIKey of 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine?
The InChIKey is NGPFTHJNQOYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)8-4-6-19(7-5-8)12-18-11-9(17)2-1-3-10(11)20-12/h1-3,8H,4-7,17H2.
What are the key properties of 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine?
2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine has a molecular weight of 285.27 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79893538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).