trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate

C16H17F3O3 — CID 10663053

IUPACtrans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O3/c1-2-22-15(21)13-9-12(13)14(20)8-5-10-3-6-11(7-4-10)16(17,18)19/h3-4,6-7,12-13H,2,5,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyYFSJDEVFQRFDDH-STQMWFEESA-N
MW314.30 g/mol
LogP3.41
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate (PubChem CID 10663053) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
PubChem CID10663053
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Nametrans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O3/c1-2-22-15(21)13-9-12(13)14(20)8-5-10-3-6-11(7-4-10)16(17,18)19/h3-4,6-7,12-13H,2,5,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyYFSJDEVFQRFDDH-STQMWFEESA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-ethyl (1S,2S)-2-[3-(3-fluorophenyl)propanoyl]cyclopropane-1-carboxylate
CID 10635327
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
trans-ethyl (1R,2R)-2-butanoylcyclopropane-1-carboxylate
CID 122666743
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate
CID 10774911
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate (CID 10663053) is trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C(=O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate?
The InChIKey is YFSJDEVFQRFDDH-STQMWFEESA-N. The full InChI is InChI=1S/C16H17F3O3/c1-2-22-15(21)13-9-12(13)14(20)8-5-10-3-6-11(7-4-10)16(17,18)19/h3-4,6-7,12-13H,2,5,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10663053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).