ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate

C15H18F3NO2 — CID 117049245

IUPACethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
SMILESC=CCC(C)(C(=O)OCC)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H18F3NO2/c1-4-8-14(3,13(20)21-5-2)11-7-6-10(9-12(11)19)15(16,17)18/h4,6-7,9H,1,5,8,19H2,2-3H3
InChIKeyWKTVNHCLVRWDRY-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.68
Rot. Bonds5

About ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate

ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate (PubChem CID 117049245) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
PubChem CID117049245
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
SMILESC=CCC(C)(C(=O)OCC)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H18F3NO2/c1-4-8-14(3,13(20)21-5-2)11-7-6-10(9-12(11)19)15(16,17)18/h4,6-7,9H,1,5,8,19H2,2-3H3
InChIKeyWKTVNHCLVRWDRY-UHFFFAOYSA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride
CID 117047857
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
CID 117049296
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961913
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 24881492
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate?
The IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate (CID 117049245) is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate?
The canonical SMILES for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate is C=CCC(C)(C(=O)OCC)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate?
The InChIKey is WKTVNHCLVRWDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-4-8-14(3,13(20)21-5-2)11-7-6-10(9-12(11)19)15(16,17)18/h4,6-7,9H,1,5,8,19H2,2-3H3.
What are the key properties of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate?
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate has a molecular weight of 301.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate is sourced from PubChem (CID 117049245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).