(5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde

C12H10F5NO2 — CID 134964387

IUPAC(5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde
SMILESCN1O[C@](C)(C=O)CC1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO2/c1-12(4-19)3-5(18(2)20-12)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,3H2,1-2H3/t5?,12-/m0/s1
InChIKeyYVCNIAFBYORWQT-GFKGLTBGSA-N
MW295.21 g/mol
LogP2.65
Rot. Bonds2

About (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde

(5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde (PubChem CID 134964387) has the molecular formula C12H10F5NO2 and a molecular weight of 295.21 g/mol. Its IUPAC name is (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde.

Molecular Properties

Compound Name(5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde
PubChem CID134964387
Molecular FormulaC12H10F5NO2
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name(5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde
SMILESCN1O[C@](C)(C=O)CC1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO2/c1-12(4-19)3-5(18(2)20-12)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,3H2,1-2H3/t5?,12-/m0/s1
InChIKeyYVCNIAFBYORWQT-GFKGLTBGSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde?
The IUPAC name of (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde (CID 134964387) is (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde.
What is the SMILES notation for (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde?
The canonical SMILES for (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde is CN1O[C@](C)(C=O)CC1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde?
The InChIKey is YVCNIAFBYORWQT-GFKGLTBGSA-N. The full InChI is InChI=1S/C12H10F5NO2/c1-12(4-19)3-5(18(2)20-12)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,3H2,1-2H3/t5?,12-/m0/s1.
What are the key properties of (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde?
(5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde has a molecular weight of 295.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazolidine-5-carbaldehyde is sourced from PubChem (CID 134964387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).