(5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde

C13H14F3NO2 — CID 134964358

IUPAC(5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde
SMILESCN1O[C@](C)(C=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-12(8-18)7-11(17(2)19-12)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3/t11?,12-/m0/s1
InChIKeyDFFZINGOEMWRCG-KIYNQFGBSA-N
MW273.25 g/mol
LogP2.97
Rot. Bonds2

About (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde

(5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde (PubChem CID 134964358) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde.

Molecular Properties

Compound Name(5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde
PubChem CID134964358
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde
SMILESCN1O[C@](C)(C=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-12(8-18)7-11(17(2)19-12)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3/t11?,12-/m0/s1
InChIKeyDFFZINGOEMWRCG-KIYNQFGBSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175509150
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
1,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine;formamide
CID 175101882
cis-(1R,2S)-1-ethyl-2-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 90212559
3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 58725221
(2R,5R)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 67237507
2-(bromomethyl)-2-methyl-5-[4-(trifluoromethyl)phenyl]oxolane
CID 91227977
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 63602482
4,4-difluoro-1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidine
CID 143639983
(3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129432734
4-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
CID 115062318

Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde?
The IUPAC name of (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde (CID 134964358) is (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde.
What is the SMILES notation for (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde?
The canonical SMILES for (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde is CN1O[C@](C)(C=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde?
The InChIKey is DFFZINGOEMWRCG-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-12(8-18)7-11(17(2)19-12)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde?
(5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde has a molecular weight of 273.25 g/mol, XLogP of 2.97, 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-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde is sourced from PubChem (CID 134964358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).