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

C13H13F3O2 — CID 90226075

IUPACtrans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O2/c1-2-18-12(17)11-7-10(11)8-4-3-5-9(6-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3/t10-,11+/m1/s1
InChIKeyKNSMQNROMFPXHH-MNOVXSKESA-N
MW258.24 g/mol
LogP3.37
Rot. Bonds3

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

trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 90226075) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID90226075
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Nametrans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O2/c1-2-18-12(17)11-7-10(11)8-4-3-5-9(6-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3/t10-,11+/m1/s1
InChIKeyKNSMQNROMFPXHH-MNOVXSKESA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
CID 75132553
N-(3-aminobutyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119497155
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 119206122
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
cis-(1S,2R)-N-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96523459
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
N-(2-amino-5-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119421188
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 120650795
2-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 81415478
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 90226075) is trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is KNSMQNROMFPXHH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13F3O2/c1-2-18-12(17)11-7-10(11)8-4-3-5-9(6-8)13(14,15)16/h3-6,10-11H,2,7H2,1H3/t10-,11+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 258.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90226075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).