5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide

C10H12FNO2 — CID 167046647

IUPAC5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESO=C(NCCO)C1=CCC=C(F)C=C1
InChIInChI=1S/C10H12FNO2/c11-9-3-1-2-8(4-5-9)10(14)12-6-7-13/h2-5,13H,1,6-7H2,(H,12,14)
InChIKeyHRVSDVXGQJCSME-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.83
Rot. Bonds3

About 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide

5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 167046647) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID167046647
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide
SMILESO=C(NCCO)C1=CCC=C(F)C=C1
InChIInChI=1S/C10H12FNO2/c11-9-3-1-2-8(4-5-9)10(14)12-6-7-13/h2-5,13H,1,6-7H2,(H,12,14)
InChIKeyHRVSDVXGQJCSME-UHFFFAOYSA-N
XLogP0.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide (CID 167046647) is 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide is O=C(NCCO)C1=CCC=C(F)C=C1.
What is the InChIKey of 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is HRVSDVXGQJCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c11-9-3-1-2-8(4-5-9)10(14)12-6-7-13/h2-5,13H,1,6-7H2,(H,12,14).
What are the key properties of 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide?
5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 197.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-hydroxyethyl)cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 167046647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).