trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H26ClF3O2 — CID 86738808

IUPACtrans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(C(C)C)c(C)c1COC(=O)[C@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C21H26ClF3O2/c1-11(2)14-8-7-12(3)15(13(14)4)10-27-19(26)18-16(20(18,5)6)9-17(22)21(23,24)25/h7-9,11,16,18H,10H2,1-6H3/t16-,18-/m1/s1
InChIKeyVSGAFFZSRWKROA-SJLPKXTDSA-N
MW402.88 g/mol
LogP6.43
Rot. Bonds5

About trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86738808) has the molecular formula C21H26ClF3O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86738808
Molecular FormulaC21H26ClF3O2
Molecular Weight402.88 g/mol
Exact Mass402.16
IUPAC Nametrans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(C(C)C)c(C)c1COC(=O)[C@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C21H26ClF3O2/c1-11(2)14-8-7-12(3)15(13(14)4)10-27-19(26)18-16(20(18,5)6)9-17(22)21(23,24)25/h7-9,11,16,18H,10H2,1-6H3/t16-,18-/m1/s1
InChIKeyVSGAFFZSRWKROA-SJLPKXTDSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 86738808) is trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1ccc(C(C)C)c(C)c1COC(=O)[C@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VSGAFFZSRWKROA-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H26ClF3O2/c1-11(2)14-8-7-12(3)15(13(14)4)10-27-19(26)18-16(20(18,5)6)9-17(22)21(23,24)25/h7-9,11,16,18H,10H2,1-6H3/t16-,18-/m1/s1.
What are the key properties of trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,6-dimethyl-3-propan-2-ylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86738808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).