3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one

C13H12BrF3N2O3 — CID 122381558

IUPAC3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](Nc1cccc(Br)c1)C(F)(F)F)N1CCOC1=O
InChIInChI=1S/C13H12BrF3N2O3/c14-8-2-1-3-9(6-8)18-10(13(15,16)17)7-11(20)19-4-5-22-12(19)21/h1-3,6,10,18H,4-5,7H2/t10-/m0/s1
InChIKeyUNVUYGAZKCQLNJ-JTQLQIEISA-N
MW381.15 g/mol
LogP3.16
Rot. Bonds4

About 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one

3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one (PubChem CID 122381558) has the molecular formula C13H12BrF3N2O3 and a molecular weight of 381.15 g/mol. Its IUPAC name is 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
PubChem CID122381558
Molecular FormulaC13H12BrF3N2O3
Molecular Weight381.15 g/mol
Exact Mass380.00
IUPAC Name3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](Nc1cccc(Br)c1)C(F)(F)F)N1CCOC1=O
InChIInChI=1S/C13H12BrF3N2O3/c14-8-2-1-3-9(6-8)18-10(13(15,16)17)7-11(20)19-4-5-22-12(19)21/h1-3,6,10,18H,4-5,7H2/t10-/m0/s1
InChIKeyUNVUYGAZKCQLNJ-JTQLQIEISA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one (CID 122381558) is 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one is O=C(C[C@H](Nc1cccc(Br)c1)C(F)(F)F)N1CCOC1=O.
What is the InChIKey of 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is UNVUYGAZKCQLNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12BrF3N2O3/c14-8-2-1-3-9(6-8)18-10(13(15,16)17)7-11(20)19-4-5-22-12(19)21/h1-3,6,10,18H,4-5,7H2/t10-/m0/s1.
What are the key properties of 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 381.15 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 122381558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).