(4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde

C16H21F2NO3 — CID 168720256

IUPAC(4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC=C(C=O)CC1
InChIInChI=1S/C16H21F2NO3/c1-12(14-4-2-13(11-20)3-5-14)10-16(17,18)15(21)19-6-8-22-9-7-19/h2,11,14H,1,3-10H2/t14-/m0/s1
InChIKeyUPANGWMDLYJMOZ-AWEZNQCLSA-N
MW313.34 g/mol
LogP2.35
Rot. Bonds5

About (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde

(4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde (PubChem CID 168720256) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde
PubChem CID168720256
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC=C(C=O)CC1
InChIInChI=1S/C16H21F2NO3/c1-12(14-4-2-13(11-20)3-5-14)10-16(17,18)15(21)19-6-8-22-9-7-19/h2,11,14H,1,3-10H2/t14-/m0/s1
InChIKeyUPANGWMDLYJMOZ-AWEZNQCLSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde?
The IUPAC name of (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde (CID 168720256) is (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde is C=C(CC(F)(F)C(=O)N1CCOCC1)[C@H]1CC=C(C=O)CC1.
What is the InChIKey of (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde?
The InChIKey is UPANGWMDLYJMOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-12(14-4-2-13(11-20)3-5-14)10-16(17,18)15(21)19-6-8-22-9-7-19/h2,11,14H,1,3-10H2/t14-/m0/s1.
What are the key properties of (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde?
(4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde has a molecular weight of 313.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 168720256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).