ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate

C12H9F3O2 — CID 53434762

IUPACethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3O2/c1-2-17-11(16)8-7-9-5-3-4-6-10(9)12(13,14)15/h3-6H,2H2,1H3
InChIKeyNBNCVVCFMVCXRA-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.62
Rot. Bonds1

About ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate

ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate (PubChem CID 53434762) has the molecular formula C12H9F3O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
PubChem CID53434762
Molecular FormulaC12H9F3O2
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Nameethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3O2/c1-2-17-11(16)8-7-9-5-3-4-6-10(9)12(13,14)15/h3-6H,2H2,1H3
InChIKeyNBNCVVCFMVCXRA-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
CID 107514271
ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate
CID 165451931
ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate
CID 130543278
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid
CID 173277440
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
ethyl 3-(2-fluoro-6-hydroxyphenyl)prop-2-ynoate
CID 165451928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate (CID 53434762) is ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate?
The InChIKey is NBNCVVCFMVCXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2/c1-2-17-11(16)8-7-9-5-3-4-6-10(9)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate?
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate has a molecular weight of 242.20 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 53434762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).