2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid

C12H13ClFNO3 — CID 57066695

IUPAC2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
SMILESO=C(O)C(=CF)NOCCCc1cccc(Cl)c1
InChIInChI=1S/C12H13ClFNO3/c13-10-5-1-3-9(7-10)4-2-6-18-15-11(8-14)12(16)17/h1,3,5,7-8,15H,2,4,6H2,(H,16,17)
InChIKeyLUDSLLCWJNKXJS-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.69
Rot. Bonds7

About 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid

2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid (PubChem CID 57066695) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
PubChem CID57066695
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
SMILESO=C(O)C(=CF)NOCCCc1cccc(Cl)c1
InChIInChI=1S/C12H13ClFNO3/c13-10-5-1-3-9(7-10)4-2-6-18-15-11(8-14)12(16)17/h1,3,5,7-8,15H,2,4,6H2,(H,16,17)
InChIKeyLUDSLLCWJNKXJS-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
2-Amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 164650886
2-[3-(3,5-Dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56609109
2-[3-(2-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56612000
2-[3-(5-Chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56620641
2-(4-Phenylbutoxyamino)prop-2-enoic acid
CID 56628891
2-(3-Phenylpropoxyamino)prop-2-enoic acid
CID 56631637
2-[3-(4-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56637946
2-(2-Phenylethoxyamino)prop-2-enoic acid
CID 56981541
2-[3-(3-Chlorophenyl)propoxyamino]but-2-enoic acid
CID 56986382
2-[5-(3-Chlorophenyl)pentoxyamino]prop-2-enoic acid
CID 57026846

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid (CID 57066695) is 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid is O=C(O)C(=CF)NOCCCc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid?
The InChIKey is LUDSLLCWJNKXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c13-10-5-1-3-9(7-10)4-2-6-18-15-11(8-14)12(16)17/h1,3,5,7-8,15H,2,4,6H2,(H,16,17).
What are the key properties of 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid?
2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid is sourced from PubChem (CID 57066695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).