(3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide

C11H16FNO2 — CID 167046954

IUPAC(3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC[C@H]1C=C(C(=O)NCCO)C=C[C@H]1F
InChIInChI=1S/C11H16FNO2/c1-2-8-7-9(3-4-10(8)12)11(15)13-5-6-14/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,13,15)/t8-,10+/m0/s1
InChIKeyVPPITTYUXVNAKZ-WCBMZHEXSA-N
MW213.25 g/mol
LogP0.96
Rot. Bonds4

About (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide

(3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 167046954) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID167046954
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name(3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC[C@H]1C=C(C(=O)NCCO)C=C[C@H]1F
InChIInChI=1S/C11H16FNO2/c1-2-8-7-9(3-4-10(8)12)11(15)13-5-6-14/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,13,15)/t8-,10+/m0/s1
InChIKeyVPPITTYUXVNAKZ-WCBMZHEXSA-N
XLogP0.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide (CID 167046954) is (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide is CC[C@H]1C=C(C(=O)NCCO)C=C[C@H]1F.
What is the InChIKey of (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VPPITTYUXVNAKZ-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-2-8-7-9(3-4-10(8)12)11(15)13-5-6-14/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,13,15)/t8-,10+/m0/s1.
What are the key properties of (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide?
(3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 213.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-4-fluoro-N-(2-hydroxyethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 167046954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).