2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one

C16H25F2NO3 — CID 168720258

IUPAC2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC[C@H](C)C[C@@H]1O
InChIInChI=1S/C16H25F2NO3/c1-11-3-4-13(14(20)9-11)12(2)10-16(17,18)15(21)19-5-7-22-8-6-19/h11,13-14,20H,2-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyVSJCGJPYJMEAHU-YUTCNCBUSA-N
MW317.38 g/mol
LogP2.22
Rot. Bonds4

About 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one

2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one (PubChem CID 168720258) has the molecular formula C16H25F2NO3 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one.

Molecular Properties

Compound Name2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one
PubChem CID168720258
Molecular FormulaC16H25F2NO3
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC[C@H](C)C[C@@H]1O
InChIInChI=1S/C16H25F2NO3/c1-11-3-4-13(14(20)9-11)12(2)10-16(17,18)15(21)19-5-7-22-8-6-19/h11,13-14,20H,2-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyVSJCGJPYJMEAHU-YUTCNCBUSA-N
XLogP2.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.22
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

2,2-Difluoro-4-(5-hydroxy-4-methylcyclohex-3-en-1-yl)-1-morpholinopent-4-en-1-one
CID 168720261
8-(1,1-Difluoro-2-morpholin-4-yl-2-oxoethyl)-5,9-dimethyldec-9-enoic acid
CID 175486179

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one?
The IUPAC name of 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one (CID 168720258) is 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one.
What is the SMILES notation for 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one?
The canonical SMILES for 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one is C=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC[C@H](C)C[C@@H]1O.
What is the InChIKey of 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one?
The InChIKey is VSJCGJPYJMEAHU-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H25F2NO3/c1-11-3-4-13(14(20)9-11)12(2)10-16(17,18)15(21)19-5-7-22-8-6-19/h11,13-14,20H,2-10H2,1H3/t11-,13+,14-/m0/s1.
What are the key properties of 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one?
2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one has a molecular weight of 317.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-1-morpholin-4-ylpent-4-en-1-one is sourced from PubChem (CID 168720258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).