N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C13H9F3N2O2 — CID 141349636

IUPACN-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)COC1)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)12(4-20-5-12)18-11(19)7-2-1-6-8(7)3-9-10(6)17-9/h1-3,17H,4-5H2,(H,18,19)
InChIKeyUCAMLFUUOMNQGI-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.16
Rot. Bonds2

About N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 141349636) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID141349636
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC NameN-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)COC1)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)12(4-20-5-12)18-11(19)7-2-1-6-8(7)3-9-10(6)17-9/h1-3,17H,4-5H2,(H,18,19)
InChIKeyUCAMLFUUOMNQGI-UHFFFAOYSA-N
XLogP2.16
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 141292874
CID 141292874
CID 141405536
CID 141405536
CID 141405545
CID 141405545
CID 162056300
CID 162056300

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 141349636) is N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is O=C(NC1(C(F)(F)F)COC1)c1ccc2c3[nH]c-3cc1-2.
What is the InChIKey of N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is UCAMLFUUOMNQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-13(15,16)12(4-20-5-12)18-11(19)7-2-1-6-8(7)3-9-10(6)17-9/h1-3,17H,4-5H2,(H,18,19).
What are the key properties of N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 282.22 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)oxetan-3-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 141349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).