ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate

C14H14F3NO3 — CID 62365998

IUPACethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO3/c1-3-9-18-12(13(19)20-4-2)10-5-7-11(8-6-10)21-14(15,16)17/h1,5-8,12,18H,4,9H2,2H3
InChIKeyNMHNIYSJDGJMHL-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate

ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate (PubChem CID 62365998) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
PubChem CID62365998
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO3/c1-3-9-18-12(13(19)20-4-2)10-5-7-11(8-6-10)21-14(15,16)17/h1,5-8,12,18H,4,9H2,2H3
InChIKeyNMHNIYSJDGJMHL-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 63648457
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 81145682
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate
CID 113328429
ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 163323871
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
ethyl 2-(ethylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 54932724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate (CID 62365998) is ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate is C#CCNC(C(=O)OCC)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is NMHNIYSJDGJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-9-18-12(13(19)20-4-2)10-5-7-11(8-6-10)21-14(15,16)17/h1,5-8,12,18H,4,9H2,2H3.
What are the key properties of ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate?
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 301.26 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 62365998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).