N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide

C12H10F3NO2 — CID 139060983

IUPACN-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc2c1C[C@H]1O[C@H]1C2)C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)11(17)16-8-3-1-2-6-4-9-10(18-9)5-7(6)8/h1-3,9-10H,4-5H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyBVDQZONDECLINZ-VHSXEESVSA-N
MW257.21 g/mol
LogP2.05
Rot. Bonds1

About N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide

N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 139060983) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide
PubChem CID139060983
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC NameN-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc2c1C[C@H]1O[C@H]1C2)C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)11(17)16-8-3-1-2-6-4-9-10(18-9)5-7(6)8/h1-3,9-10H,4-5H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyBVDQZONDECLINZ-VHSXEESVSA-N
XLogP2.05
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide (CID 139060983) is N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide is O=C(Nc1cccc2c1C[C@H]1O[C@H]1C2)C(F)(F)F.
What is the InChIKey of N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is BVDQZONDECLINZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-12(14,15)11(17)16-8-3-1-2-6-4-9-10(18-9)5-7(6)8/h1-3,9-10H,4-5H2,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide?
N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 257.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aR,7aS)-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 139060983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).