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

C14H18FNO2 — CID 126672000

IUPAC(E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one
SMILESCNC[C@H](C)Oc1ccc(F)c(/C=C/C(C)=O)c1
InChIInChI=1S/C14H18FNO2/c1-10(17)4-5-12-8-13(6-7-14(12)15)18-11(2)9-16-3/h4-8,11,16H,9H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyGZRICLNJIWQNRS-ZWNMCFTASA-N
MW251.30 g/mol
LogP2.41
Rot. Bonds6

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

(E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one (PubChem CID 126672000) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one
PubChem CID126672000
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one
SMILESCNC[C@H](C)Oc1ccc(F)c(/C=C/C(C)=O)c1
InChIInChI=1S/C14H18FNO2/c1-10(17)4-5-12-8-13(6-7-14(12)15)18-11(2)9-16-3/h4-8,11,16H,9H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyGZRICLNJIWQNRS-ZWNMCFTASA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorophenoxy)-N-methylpropan-1-amine
CID 62485369
(E)-4-[3-fluoro-5-[(2R)-1-(iodoamino)propan-2-yl]oxyphenyl]but-3-en-2-one
CID 135172490
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
2-methyl-4-[1-(methylamino)propan-2-yloxy]benzamide
CID 81275945
N-[3-(2-fluoro-5-methoxyphenyl)prop-2-enyl]-2-methylpropanamide
CID 54485824
N-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119804487
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173
1-[3-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]pentan-3-one
CID 126672003

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one (CID 126672000) is (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one is CNC[C@H](C)Oc1ccc(F)c(/C=C/C(C)=O)c1.
What is the InChIKey of (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
The InChIKey is GZRICLNJIWQNRS-ZWNMCFTASA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(17)4-5-12-8-13(6-7-14(12)15)18-11(2)9-16-3/h4-8,11,16H,9H2,1-3H3/b5-4+/t11-/m0/s1.
What are the key properties of (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one?
(E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 251.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 126672000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).