(4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one

C11H18F3NO2 — CID 150276683

IUPAC(4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-8(2)9-7-17-10(16)15(9)6-4-3-5-11(12,13)14/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyGESDZOOLZWHYML-SECBINFHSA-N
MW253.26 g/mol
LogP3.20
Rot. Bonds5

About (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one (PubChem CID 150276683) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one
PubChem CID150276683
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name(4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-8(2)9-7-17-10(16)15(9)6-4-3-5-11(12,13)14/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyGESDZOOLZWHYML-SECBINFHSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

US10214537, Example 158
CID 57765494
(4S)-4-(1-Methylethyl)-3-(5,5,5-trifluoro-1-oxopentyl)-2-oxazolidinone
CID 68315009
(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135070675
(4S,5R)-3-methyl-4-(2-methylpropyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 10609229
(4S)-4-(Propan-2-yl)-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 10422368
tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11594503
tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
CID 58044402
tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate
CID 58737585
(4S)-4-tert-butyl-3-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 59706979
(4S)-4-tert-butyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 59706996
4-(2,2-Difluoroethyl)-3-ethyl-1,3-oxazolidin-2-one
CID 67255602
4-Propan-2-yl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 68328630

Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one (CID 150276683) is (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1CCCCC(F)(F)F.
What is the InChIKey of (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one?
The InChIKey is GESDZOOLZWHYML-SECBINFHSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-8(2)9-7-17-10(16)15(9)6-4-3-5-11(12,13)14/h8-9H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one has a molecular weight of 253.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 150276683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).