3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde

C13H18F3NO2 — CID 163758629

IUPAC3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde
SMILESC/C(=C\C/C=C\[C@H](C)C(F)(F)F)C1(O)CN(C=O)C1
InChIInChI=1S/C13H18F3NO2/c1-10(12(19)7-17(8-12)9-18)5-3-4-6-11(2)13(14,15)16/h4-6,9,11,19H,3,7-8H2,1-2H3/b6-4-,10-5+/t11-/m0/s1
InChIKeyLWGCSRPGSSKHPF-UYWQIUBJSA-N
MW277.29 g/mol
LogP2.28
Rot. Bonds5

About 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde

3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde (PubChem CID 163758629) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde
PubChem CID163758629
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde
SMILESC/C(=C\C/C=C\[C@H](C)C(F)(F)F)C1(O)CN(C=O)C1
InChIInChI=1S/C13H18F3NO2/c1-10(12(19)7-17(8-12)9-18)5-3-4-6-11(2)13(14,15)16/h4-6,9,11,19H,3,7-8H2,1-2H3/b6-4-,10-5+/t11-/m0/s1
InChIKeyLWGCSRPGSSKHPF-UYWQIUBJSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde?
The IUPAC name of 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde (CID 163758629) is 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde is C/C(=C\C/C=C\[C@H](C)C(F)(F)F)C1(O)CN(C=O)C1.
What is the InChIKey of 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde?
The InChIKey is LWGCSRPGSSKHPF-UYWQIUBJSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-10(12(19)7-17(8-12)9-18)5-3-4-6-11(2)13(14,15)16/h4-6,9,11,19H,3,7-8H2,1-2H3/b6-4-,10-5+/t11-/m0/s1.
What are the key properties of 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde?
3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde has a molecular weight of 277.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(2E,5Z,7S)-8,8,8-trifluoro-7-methylocta-2,5-dien-2-yl]azetidine-1-carbaldehyde is sourced from PubChem (CID 163758629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).