2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone

C13H13F3N2O2S — CID 87353217

IUPAC2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C13H13F3N2O2S/c1-17-5-8-4-7(17)6-18(8)12(20)10-3-2-9(21-10)11(19)13(14,15)16/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyQMRWNFVWDRYXRD-YUMQZZPRSA-N
MW318.32 g/mol
LogP2.02
Rot. Bonds2

About 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone (PubChem CID 87353217) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
PubChem CID87353217
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C13H13F3N2O2S/c1-17-5-8-4-7(17)6-18(8)12(20)10-3-2-9(21-10)11(19)13(14,15)16/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyQMRWNFVWDRYXRD-YUMQZZPRSA-N
XLogP2.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone (CID 87353217) is 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone is CN1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(C(=O)C(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is QMRWNFVWDRYXRD-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-17-5-8-4-7(17)6-18(8)12(20)10-3-2-9(21-10)11(19)13(14,15)16/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 318.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 87353217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).