(2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal

C13H16F2O2 — CID 131862169

IUPAC(2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal
SMILESCC[C@H](C)[C@@H](C=O)OCc1c(F)cccc1F
InChIInChI=1S/C13H16F2O2/c1-3-9(2)13(7-16)17-8-10-11(14)5-4-6-12(10)15/h4-7,9,13H,3,8H2,1-2H3/t9-,13+/m0/s1
InChIKeySSOGAXVJFSLGNE-TVQRCGJNSA-N
MW242.26 g/mol
LogP3.10
Rot. Bonds6

About (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal

(2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal (PubChem CID 131862169) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal.

Molecular Properties

Compound Name(2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal
PubChem CID131862169
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name(2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal
SMILESCC[C@H](C)[C@@H](C=O)OCc1c(F)cccc1F
InChIInChI=1S/C13H16F2O2/c1-3-9(2)13(7-16)17-8-10-11(14)5-4-6-12(10)15/h4-7,9,13H,3,8H2,1-2H3/t9-,13+/m0/s1
InChIKeySSOGAXVJFSLGNE-TVQRCGJNSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal?
The IUPAC name of (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal (CID 131862169) is (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal.
What is the SMILES notation for (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal?
The canonical SMILES for (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal is CC[C@H](C)[C@@H](C=O)OCc1c(F)cccc1F.
What is the InChIKey of (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal?
The InChIKey is SSOGAXVJFSLGNE-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-9(2)13(7-16)17-8-10-11(14)5-4-6-12(10)15/h4-7,9,13H,3,8H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal?
(2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal has a molecular weight of 242.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal is sourced from PubChem (CID 131862169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).