[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate

C14H10Br2FNO3S — CID 46795125

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H10Br2FNO3S/c1-7(13(19)18-10-5-3-2-4-9(10)17)21-14(20)11-6-8(15)12(16)22-11/h2-7H,1H3,(H,18,19)
InChIKeyLKIBKIOPDXBSCP-UHFFFAOYSA-N
MW451.11 g/mol
LogP4.60
Rot. Bonds4

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 46795125) has the molecular formula C14H10Br2FNO3S and a molecular weight of 451.11 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
PubChem CID46795125
Molecular FormulaC14H10Br2FNO3S
Molecular Weight451.11 g/mol
Exact Mass448.87
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H10Br2FNO3S/c1-7(13(19)18-10-5-3-2-4-9(10)17)21-14(20)11-6-8(15)12(16)22-11/h2-7H,1H3,(H,18,19)
InChIKeyLKIBKIOPDXBSCP-UHFFFAOYSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 55420320
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937877
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 46790194
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
(2R)-2-(2-bromophenoxy)-N-(2-fluorophenyl)propanamide
CID 7707082
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960047
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477385

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate (CID 46795125) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate is CC(OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is LKIBKIOPDXBSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO3S/c1-7(13(19)18-10-5-3-2-4-9(10)17)21-14(20)11-6-8(15)12(16)22-11/h2-7H,1H3,(H,18,19).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 451.11 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 46795125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).