[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate

C18H13ClF3NO3 — CID 4854506

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NO3/c19-13-7-8-15(14(10-13)18(20,21)22)23-16(24)11-26-17(25)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24)
InChIKeyBNFGCXVRPCBOGX-UHFFFAOYSA-N
MW383.75 g/mol
LogP4.55
Rot. Bonds5

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate (PubChem CID 4854506) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
PubChem CID4854506
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NO3/c19-13-7-8-15(14(10-13)18(20,21)22)23-16(24)11-26-17(25)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24)
InChIKeyBNFGCXVRPCBOGX-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 54.55
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-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828808
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313512
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31728468
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 4853133
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2546132
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 2509246
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 55459883

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate (CID 4854506) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate is O=C(COC(=O)C=Cc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate?
The InChIKey is BNFGCXVRPCBOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-13-7-8-15(14(10-13)18(20,21)22)23-16(24)11-26-17(25)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate has a molecular weight of 383.75 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4854506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).