ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate

C13H13ClF3NO2 — CID 103231328

IUPACethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
SMILESC=C(CNc1cc(C(F)(F)F)ccc1Cl)C(=O)OCC
InChIInChI=1S/C13H13ClF3NO2/c1-3-20-12(19)8(2)7-18-11-6-9(13(15,16)17)4-5-10(11)14/h4-6,18H,2-3,7H2,1H3
InChIKeyIAUKFAINLPJVMQ-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate

ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate (PubChem CID 103231328) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
PubChem CID103231328
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Nameethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
SMILESC=C(CNc1cc(C(F)(F)F)ccc1Cl)C(=O)OCC
InChIInChI=1S/C13H13ClF3NO2/c1-3-20-12(19)8(2)7-18-11-6-9(13(15,16)17)4-5-10(11)14/h4-6,18H,2-3,7H2,1H3
InChIKeyIAUKFAINLPJVMQ-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.89
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-[2-chloro-5-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 28567503
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537
2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
CID 103250837
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(2,5-dimethylphenyl)acetamide
CID 109007403
2-[2-chloro-5-(trifluoromethyl)anilino]-1-(3,4-dimethoxyphenyl)ethanone
CID 110824940
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
N-(3-acetylphenyl)-2-[2-chloro-5-(trifluoromethyl)anilino]acetamide
CID 109009852
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,4-dimethoxyanilino)acetamide
CID 109009526
ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate
CID 2319307
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate (CID 103231328) is ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate is C=C(CNc1cc(C(F)(F)F)ccc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate?
The InChIKey is IAUKFAINLPJVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-3-20-12(19)8(2)7-18-11-6-9(13(15,16)17)4-5-10(11)14/h4-6,18H,2-3,7H2,1H3.
What are the key properties of ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate?
ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate has a molecular weight of 307.70 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate is sourced from PubChem (CID 103231328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).