2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid

C12H11ClFNO3 — CID 57121690

IUPAC2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
SMILESO=C(O)C(=CF)NOCC=Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClFNO3/c13-10-5-1-3-9(7-10)4-2-6-18-15-11(8-14)12(16)17/h1-5,7-8,15H,6H2,(H,16,17)
InChIKeyWCPURGOICQURPS-UHFFFAOYSA-N
MW271.68 g/mol
LogP2.77
Rot. Bonds6

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

2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid (PubChem CID 57121690) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
PubChem CID57121690
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Name2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
SMILESO=C(O)C(=CF)NOCC=Cc1cccc(Cl)c1
InChIInChI=1S/C12H11ClFNO3/c13-10-5-1-3-9(7-10)4-2-6-18-15-11(8-14)12(16)17/h1-5,7-8,15H,6H2,(H,16,17)
InChIKeyWCPURGOICQURPS-UHFFFAOYSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.77
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

2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
3-Fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56993438
2-[3-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 138491907
methyl (Z)-2-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 138502953
(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid
CID 141306208
2-Azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 141569419
(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-iminobut-2-enoic acid
CID 144845693
methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate
CID 166840654
methyl (Z)-2-amino-3-(5-chloro-2-fluorophenyl)prop-2-enoate
CID 166893544
(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 104830988

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid (CID 57121690) is 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid is O=C(O)C(=CF)NOCC=Cc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid?
The InChIKey is WCPURGOICQURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c13-10-5-1-3-9(7-10)4-2-6-18-15-11(8-14)12(16)17/h1-5,7-8,15H,6H2,(H,16,17).
What are the key properties of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid?
2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid has a molecular weight of 271.68 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid is sourced from PubChem (CID 57121690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).