(E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one

C13H15FINO2 — CID 135172490

IUPAC(E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(F)cc(O[C@H](C)CNI)c1
InChIInChI=1S/C13H15FINO2/c1-9(17)3-4-11-5-12(14)7-13(6-11)18-10(2)8-16-15/h3-7,10,16H,8H2,1-2H3/b4-3+/t10-/m1/s1
InChIKeyRIFAKJGZEMJVAT-HMDXOVGESA-N
MW363.17 g/mol
LogP3.13
Rot. Bonds6

About (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one

(E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one (PubChem CID 135172490) has the molecular formula C13H15FINO2 and a molecular weight of 363.17 g/mol. Its IUPAC name is (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one
PubChem CID135172490
Molecular FormulaC13H15FINO2
Molecular Weight363.17 g/mol
Exact Mass363.01
IUPAC Name(E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(F)cc(O[C@H](C)CNI)c1
InChIInChI=1S/C13H15FINO2/c1-9(17)3-4-11-5-12(14)7-13(6-11)18-10(2)8-16-15/h3-7,10,16H,8H2,1-2H3/b4-3+/t10-/m1/s1
InChIKeyRIFAKJGZEMJVAT-HMDXOVGESA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one
CID 126672000
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
CID 54312712
4-(3,5-difluorophenoxy)pentan-2-one
CID 64697141
4-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]butan-2-one
CID 135172487
3-(3-ethoxy-5-fluorophenyl)prop-2-enamide
CID 169482023
4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
CID 86063016
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
(E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide
CID 42380029
1-[3-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]pentan-3-one
CID 126672003
propyl 3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 140807788
butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
N-[2-(3,5-difluorophenoxy)propyl]cyclopropanamine
CID 62783803

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one (CID 135172490) is (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(F)cc(O[C@H](C)CNI)c1.
What is the InChIKey of (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
The InChIKey is RIFAKJGZEMJVAT-HMDXOVGESA-N. The full InChI is InChI=1S/C13H15FINO2/c1-9(17)3-4-11-5-12(14)7-13(6-11)18-10(2)8-16-15/h3-7,10,16H,8H2,1-2H3/b4-3+/t10-/m1/s1.
What are the key properties of (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
(E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 363.17 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 135172490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).