cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C22H23F3O2 — CID 170387519

IUPACcis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(C)c(C)c2)C(C)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3O2/c1-5-27-20(26)21(18-9-6-13(2)14(3)12-18)15(4)19(21)16-7-10-17(11-8-16)22(23,24)25/h6-12,15,19H,5H2,1-4H3/t15?,19-,21+/m0/s1
InChIKeyVKRZVTSDFPWMKK-PLIICFKJSA-N
MW376.42 g/mol
LogP5.56
Rot. Bonds4

About cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 170387519) has the molecular formula C22H23F3O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID170387519
Molecular FormulaC22H23F3O2
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Namecis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(C)c(C)c2)C(C)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3O2/c1-5-27-20(26)21(18-9-6-13(2)14(3)12-18)15(4)19(21)16-7-10-17(11-8-16)22(23,24)25/h6-12,15,19H,5H2,1-4H3/t15?,19-,21+/m0/s1
InChIKeyVKRZVTSDFPWMKK-PLIICFKJSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387451
diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
CID 10875220
ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387676
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
CID 135067376
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
CID 100971862
ethyl 2-amino-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 135035188
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 170387519) is cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(c2ccc(C)c(C)c2)C(C)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is VKRZVTSDFPWMKK-PLIICFKJSA-N. The full InChI is InChI=1S/C22H23F3O2/c1-5-27-20(26)21(18-9-6-13(2)14(3)12-18)15(4)19(21)16-7-10-17(11-8-16)22(23,24)25/h6-12,15,19H,5H2,1-4H3/t15?,19-,21+/m0/s1.
What are the key properties of cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170387519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).