methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate

C12H11ClFNO3 — CID 173420386

IUPACmethyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate
SMILESCOC(=O)C=C(c1ccccc1)N(F)C(=O)CCl
InChIInChI=1S/C12H11ClFNO3/c1-18-12(17)7-10(15(14)11(16)8-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyKNTPOJMXZGLUKM-UHFFFAOYSA-N
MW271.68 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate

methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate (PubChem CID 173420386) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate
PubChem CID173420386
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Namemethyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate
SMILESCOC(=O)C=C(c1ccccc1)N(F)C(=O)CCl
InChIInChI=1S/C12H11ClFNO3/c1-18-12(17)7-10(15(14)11(16)8-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyKNTPOJMXZGLUKM-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[benzoyl(methyl)amino]-3-phenylprop-2-enoate
CID 71127944
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl (E)-4,4-dichloro-3-phenylbut-2-enoate
CID 121219418
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
methyl (Z)-3-phenyl-3-trimethylstannylprop-2-enoate
CID 10663790
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
methyl 2-(N-(2-chloroacetyl)anilino)benzoate
CID 13170986
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
methyl (Z)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoate
CID 82017646
methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate?
The IUPAC name of methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate (CID 173420386) is methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate?
The canonical SMILES for methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate is COC(=O)C=C(c1ccccc1)N(F)C(=O)CCl.
What is the InChIKey of methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate?
The InChIKey is KNTPOJMXZGLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-18-12(17)7-10(15(14)11(16)8-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate?
methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate has a molecular weight of 271.68 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 173420386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).