2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one

C16H23F2NO3 — CID 168720260

IUPAC2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)C1CC=C(CO)CC1
InChIInChI=1S/C16H23F2NO3/c1-12(14-4-2-13(11-20)3-5-14)10-16(17,18)15(21)19-6-8-22-9-7-19/h2,14,20H,1,3-11H2
InChIKeyZEMYXVIPSFCPAE-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.15
Rot. Bonds5

About 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one

2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one (PubChem CID 168720260) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one.

Molecular Properties

Compound Name2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one
PubChem CID168720260
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Name2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)C1CC=C(CO)CC1
InChIInChI=1S/C16H23F2NO3/c1-12(14-4-2-13(11-20)3-5-14)10-16(17,18)15(21)19-6-8-22-9-7-19/h2,14,20H,1,3-11H2
InChIKeyZEMYXVIPSFCPAE-UHFFFAOYSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-2,2-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-morpholinopent-4-en-1-one
CID 168720250
2,2-Difluoro-4-(5-hydroxy-4-methylcyclohex-3-en-1-yl)-1-morpholinopent-4-en-1-one
CID 168720261
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-morpholin-4-ylethanone
CID 38030158
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-morpholin-4-ylethanone
CID 85500846

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one?
The IUPAC name of 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one (CID 168720260) is 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one.
What is the SMILES notation for 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one?
The canonical SMILES for 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one is C=C(CC(F)(F)C(=O)N1CCOCC1)C1CC=C(CO)CC1.
What is the InChIKey of 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one?
The InChIKey is ZEMYXVIPSFCPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-12(14-4-2-13(11-20)3-5-14)10-16(17,18)15(21)19-6-8-22-9-7-19/h2,14,20H,1,3-11H2.
What are the key properties of 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one?
2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one has a molecular weight of 315.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-1-morpholin-4-ylpent-4-en-1-one is sourced from PubChem (CID 168720260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).