4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine

C11H8F3N3O3 — CID 106215112

IUPAC4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NC3(C(F)(F)F)CC3)nc12
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)10(4-5-10)16-9-15-8-6(17(18)19)2-1-3-7(8)20-9/h1-3H,4-5H2,(H,15,16)
InChIKeyQVMFGSDPQSOCPQ-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.24
Rot. Bonds3

About 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine

4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine (PubChem CID 106215112) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine
PubChem CID106215112
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NC3(C(F)(F)F)CC3)nc12
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)10(4-5-10)16-9-15-8-6(17(18)19)2-1-3-7(8)20-9/h1-3H,4-5H2,(H,15,16)
InChIKeyQVMFGSDPQSOCPQ-UHFFFAOYSA-N
XLogP3.24
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine (CID 106215112) is 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc2oc(NC3(C(F)(F)F)CC3)nc12.
What is the InChIKey of 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine?
The InChIKey is QVMFGSDPQSOCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)10(4-5-10)16-9-15-8-6(17(18)19)2-1-3-7(8)20-9/h1-3H,4-5H2,(H,15,16).
What are the key properties of 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine?
4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine has a molecular weight of 287.20 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106215112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).