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

C14H18F3NO2 — CID 83206266

IUPAC2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)10-20-7-3-6-18-8-11-4-1-2-5-13(19)12(11)9-18/h8-9H,1-7,10H2
InChIKeyDHKZOZSNEQQURZ-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.37
Rot. Bonds5

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

2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83206266) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83206266
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)10-20-7-3-6-18-8-11-4-1-2-5-13(19)12(11)9-18/h8-9H,1-7,10H2
InChIKeyDHKZOZSNEQQURZ-UHFFFAOYSA-N
XLogP3.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-Methyl-4-(trifluoromethyl)pyrrol-3-yl]propan-1-one
CID 70828607
2,2-Dimethyl-1-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]butan-1-one
CID 70828836
1-(1-Ethyl-4-fluoropyrrol-3-yl)-2-fluorotridecan-1-one
CID 157451161
Cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanone
CID 79096995
1-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one
CID 79098515
1-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrol-3-yl]butan-1-one
CID 79105009
2-Methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one
CID 79109754
2-[(3-Fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83205722
2-[(2,4-Difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83205876
2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 83206148
2-(3,3,3-Trifluoropropyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206153
2-[(2,5-Difluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206381

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83206266) is 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(CCCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is DHKZOZSNEQQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c15-14(16,17)10-20-7-3-6-18-8-11-4-1-2-5-13(19)12(11)9-18/h8-9H,1-7,10H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 289.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83206266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).