2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C12H14F3NO — CID 83206153

IUPAC2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO/c13-12(14,15)5-6-16-7-9-3-1-2-4-11(17)10(9)8-16/h7-8H,1-6H2
InChIKeyOUROEQBTDROUFA-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.35
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83206153) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83206153
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO/c13-12(14,15)5-6-16-7-9-3-1-2-4-11(17)10(9)8-16/h7-8H,1-6H2
InChIKeyOUROEQBTDROUFA-UHFFFAOYSA-N
XLogP3.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83206153) is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(CCC(F)(F)F)cc21.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is OUROEQBTDROUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)5-6-16-7-9-3-1-2-4-11(17)10(9)8-16/h7-8H,1-6H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 245.24 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83206153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).