6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide

C12H16FNO2 — CID 167046965

IUPAC6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide
SMILESCCC1=CC(C(=O)NCCO)=CC(F)=CC1
InChIInChI=1S/C12H16FNO2/c1-2-9-3-4-11(13)8-10(7-9)12(16)14-5-6-15/h4,7-8,15H,2-3,5-6H2,1H3,(H,14,16)
InChIKeyNEZBHYLEVSHPSG-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.61
Rot. Bonds4

About 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide

6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 167046965) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide
PubChem CID167046965
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide
SMILESCCC1=CC(C(=O)NCCO)=CC(F)=CC1
InChIInChI=1S/C12H16FNO2/c1-2-9-3-4-11(13)8-10(7-9)12(16)14-5-6-15/h4,7-8,15H,2-3,5-6H2,1H3,(H,14,16)
InChIKeyNEZBHYLEVSHPSG-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide (CID 167046965) is 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide is CCC1=CC(C(=O)NCCO)=CC(F)=CC1.
What is the InChIKey of 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is NEZBHYLEVSHPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-2-9-3-4-11(13)8-10(7-9)12(16)14-5-6-15/h4,7-8,15H,2-3,5-6H2,1H3,(H,14,16).
What are the key properties of 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide?
6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 225.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-fluoro-N-(2-hydroxyethyl)cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 167046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).