2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde

C14H16F3NO2 — CID 87263463

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2C=O)C[C@H](C)O1
InChIInChI=1S/C14H16F3NO2/c1-9-6-18(7-10(2)20-9)13-4-3-12(14(15,16)17)5-11(13)8-19/h3-5,8-10H,6-7H2,1-2H3/t9-,10+
InChIKeyLTWBZIRURAREAC-AOOOYVTPSA-N
MW287.28 g/mol
LogP3.13
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde (PubChem CID 87263463) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde
PubChem CID87263463
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cc2C=O)C[C@H](C)O1
InChIInChI=1S/C14H16F3NO2/c1-9-6-18(7-10(2)20-9)13-4-3-12(14(15,16)17)5-11(13)8-19/h3-5,8-10H,6-7H2,1-2H3/t9-,10+
InChIKeyLTWBZIRURAREAC-AOOOYVTPSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde (CID 87263463) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde is C[C@@H]1CN(c2ccc(C(F)(F)F)cc2C=O)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is LTWBZIRURAREAC-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-9-6-18(7-10(2)20-9)13-4-3-12(14(15,16)17)5-11(13)8-19/h3-5,8-10H,6-7H2,1-2H3/t9-,10+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 287.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87263463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).