(4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one

C16H14F7NO3 — CID 71477693

IUPAC(4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H14F7NO3/c17-14(18,15(19,20)16(21,22)23)7-6-12(25)24-11(9-27-13(24)26)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyYQKRMWVDLLLMCK-NSHDSACASA-N
MW401.28 g/mol
LogP4.19
Rot. Bonds6

About (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one (PubChem CID 71477693) has the molecular formula C16H14F7NO3 and a molecular weight of 401.28 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one
PubChem CID71477693
Molecular FormulaC16H14F7NO3
Molecular Weight401.28 g/mol
Exact Mass401.09
IUPAC Name(4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H14F7NO3/c17-14(18,15(19,20)16(21,22)23)7-6-12(25)24-11(9-27-13(24)26)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyYQKRMWVDLLLMCK-NSHDSACASA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-(6-Phenylhexanoyl) oxazolidin-2-one
CID 101746948
3-Oxazolidineacetic acid, 2,5-dioxo-alpha-(2-phenylethyl)-4-[4-[(trifluoroacetyl)amino]butyl]-, ethyl ester, [S-(R*,R*)]-
CID 102269401
(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 2733696
3-[6-[3-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145976181
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
3-[5-(4-Fluorophenyl)pentanoyl]-1,3-oxazolidin-2-one
CID 71098231
3-[6-(3-Fluorophenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 132141210
(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
Locostatin
CID 5702600
4-Benzyl-2,2-dimethyl-3-propionyl-1,3-oxazolidine
CID 11842087
3-[6-[4-(Trifluoromethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
CID 145970283

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one (CID 71477693) is (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one is O=C(CCC(F)(F)C(F)(F)C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one?
The InChIKey is YQKRMWVDLLLMCK-NSHDSACASA-N. The full InChI is InChI=1S/C16H14F7NO3/c17-14(18,15(19,20)16(21,22)23)7-6-12(25)24-11(9-27-13(24)26)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one has a molecular weight of 401.28 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 71477693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).