2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal

C9H14F2O2 — CID 134353028

IUPAC2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal
SMILESC[C@H]1CC[C@H](CC(F)(F)C=O)OC1
InChIInChI=1S/C9H14F2O2/c1-7-2-3-8(13-5-7)4-9(10,11)6-12/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyMHWUMARMMNAEIZ-JGVFFNPUSA-N
MW192.20 g/mol
LogP2.03
Rot. Bonds3

About 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal

2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal (PubChem CID 134353028) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal.

Molecular Properties

Compound Name2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal
PubChem CID134353028
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Name2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal
SMILESC[C@H]1CC[C@H](CC(F)(F)C=O)OC1
InChIInChI=1S/C9H14F2O2/c1-7-2-3-8(13-5-7)4-9(10,11)6-12/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyMHWUMARMMNAEIZ-JGVFFNPUSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]octanal
CID 154715232
4,4-Difluoro-5-methyl-5-(oxan-2-yl)hexanal
CID 57108830
1,1-Difluoro-3-methyl-1-(oxan-2-yl)butan-2-one
CID 89692590
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-3-(propoxymethyl)undecanal
CID 90745233
2-Methyl-8-(2,2,2-trifluoroethoxy)octanal
CID 91044256
10-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)decanal
CID 91269317
2-(1,1,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366695
2-(2,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366698
2-(1,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366700
2-(1,1,1-Trifluoro-4-methylpentan-2-yl)oxan-4-one
CID 123421370
2-(5,5-Difluorooxan-2-yl)-2-methylpropanal
CID 134421225
3-[2-(2,2,2-Trifluoroethyl)oxan-4-yl]propanal
CID 138547114

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal?
The IUPAC name of 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal (CID 134353028) is 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal.
What is the SMILES notation for 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal?
The canonical SMILES for 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal is C[C@H]1CC[C@H](CC(F)(F)C=O)OC1.
What is the InChIKey of 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal?
The InChIKey is MHWUMARMMNAEIZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-7-2-3-8(13-5-7)4-9(10,11)6-12/h6-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal?
2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal has a molecular weight of 192.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(2R,5S)-5-methyloxan-2-yl]propanal is sourced from PubChem (CID 134353028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).