(5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile

C14H13F3N2O — CID 72946398

IUPAC(5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile
SMILESN#C[C@]12CCCC[C@@]1(N)Oc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)9-3-4-11-10(7-9)12(8-18)5-1-2-6-13(12,19)20-11/h3-4,7H,1-2,5-6,19H2/t12-,13+/m0/s1
InChIKeyODGPULAXCZKTEG-QWHCGFSZSA-N
MW282.26 g/mol
LogP3.09
Rot. Bonds

About (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile

(5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile (PubChem CID 72946398) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile.

Molecular Properties

Compound Name(5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile
PubChem CID72946398
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile
SMILESN#C[C@]12CCCC[C@@]1(N)Oc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)9-3-4-11-10(7-9)12(8-18)5-1-2-6-13(12,19)20-11/h3-4,7H,1-2,5-6,19H2/t12-,13+/m0/s1
InChIKeyODGPULAXCZKTEG-QWHCGFSZSA-N
XLogP3.09
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
The IUPAC name of (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile (CID 72946398) is (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile.
What is the SMILES notation for (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
The canonical SMILES for (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile is N#C[C@]12CCCC[C@@]1(N)Oc1ccc(C(F)(F)F)cc12.
What is the InChIKey of (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
The InChIKey is ODGPULAXCZKTEG-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)9-3-4-11-10(7-9)12(8-18)5-1-2-6-13(12,19)20-11/h3-4,7H,1-2,5-6,19H2/t12-,13+/m0/s1.
What are the key properties of (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
(5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile has a molecular weight of 282.26 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-5a-amino-2-(trifluoromethyl)-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile is sourced from PubChem (CID 72946398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).