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

C21H26ClF3O2 — CID 173428127

IUPAC(2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(C(C)C)c(C)c1COC(=O)C1C(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
InChIKeyVSGAFFZSRWKROA-UHFFFAOYSA-N
MW402.88 g/mol
LogP6.43
Rot. Bonds5

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

(2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 173428127) has the molecular formula C21H26ClF3O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID173428127
Molecular FormulaC21H26ClF3O2
Molecular Weight402.88 g/mol
Exact Mass402.16
IUPAC Name(2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(C(C)C)c(C)c1COC(=O)C1C(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
InChIKeyVSGAFFZSRWKROA-UHFFFAOYSA-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

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Related Compounds

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
(3-iodo-2,6-dimethylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173427790
trans-(2,6-dibromo-3,5-difluorophenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 151362290
(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88617634
(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 13135245
trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 150576283
cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88521546
trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54192505
trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54394000
(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 13187215
trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 154478380
cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88702546

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 173428127) is (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1ccc(C(C)C)c(C)c1COC(=O)C1C(C=C(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VSGAFFZSRWKROA-UHFFFAOYSA-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.
What are the key properties of (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,6-dimethyl-3-propan-2-ylphenyl)methyl 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 (2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 173428127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).