3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid

C12H14FNO4 — CID 57230498

IUPAC3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid
SMILESCC(CONC(=CF)C(=O)O)Oc1ccccc1
InChIInChI=1S/C12H14FNO4/c1-9(18-10-5-3-2-4-6-10)8-17-14-11(7-13)12(15)16/h2-7,9,14H,8H2,1H3,(H,15,16)
InChIKeyAHSNBONEFVHMAJ-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.87
Rot. Bonds7

About 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid

3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid (PubChem CID 57230498) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid
PubChem CID57230498
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Name3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid
SMILESCC(CONC(=CF)C(=O)O)Oc1ccccc1
InChIInChI=1S/C12H14FNO4/c1-9(18-10-5-3-2-4-6-10)8-17-14-11(7-13)12(15)16/h2-7,9,14H,8H2,1H3,(H,15,16)
InChIKeyAHSNBONEFVHMAJ-UHFFFAOYSA-N
XLogP1.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(4-phenoxyphenoxy)propyl] acetate
CID 10589281
2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid
CID 57093505
2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid
CID 57013683
N-(2-methylpropoxy)-2-phenoxypropanamide
CID 113304383
2-[2-(2-phenoxypropoxy)propoxy]propyl 2-methylpropanoate
CID 139884710
1-ethenoxypropan-2-yloxybenzene
CID 19808106
3-fluoro-2-(2-phenoxypropoxyimino)propanoic acid
CID 54239682
2-phenoxypropyl dihydrogen phosphate
CID 21023142
bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163
2-(2-phenoxypropoxyimino)butanoic acid
CID 54384745
2-phenoxypropyl octanoate
CID 73080448
4-amino-N-(2-phenoxypropyl)butanamide;hydrochloride
CID 119295533

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid?
The IUPAC name of 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid (CID 57230498) is 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid?
The canonical SMILES for 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid is CC(CONC(=CF)C(=O)O)Oc1ccccc1.
What is the InChIKey of 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid?
The InChIKey is AHSNBONEFVHMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-9(18-10-5-3-2-4-6-10)8-17-14-11(7-13)12(15)16/h2-7,9,14H,8H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid?
3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid has a molecular weight of 255.25 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-phenoxypropoxyamino)prop-2-enoic acid is sourced from PubChem (CID 57230498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).