cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H18Cl3F3O2 — CID 88521546

IUPACcis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(C=C(Cl)Cl)cccc1COC(=O)[C@@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C19H18Cl3F3O2/c1-10-11(7-15(21)22)5-4-6-12(10)9-27-17(26)16-13(18(16,2)3)8-14(20)19(23,24)25/h4-8,13,16H,9H2,1-3H3/t13-,16+/m1/s1
InChIKeyQVZOGTILZHHKHY-CJNGLKHVSA-N
MW441.70 g/mol
LogP6.77
Rot. Bonds5

About cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88521546) has the molecular formula C19H18Cl3F3O2 and a molecular weight of 441.70 g/mol. Its IUPAC name is cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88521546
Molecular FormulaC19H18Cl3F3O2
Molecular Weight441.70 g/mol
Exact Mass440.03
IUPAC Namecis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(C=C(Cl)Cl)cccc1COC(=O)[C@@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C19H18Cl3F3O2/c1-10-11(7-15(21)22)5-4-6-12(10)9-27-17(26)16-13(18(16,2)3)8-14(20)19(23,24)25/h4-8,13,16H,9H2,1-3H3/t13-,16+/m1/s1
InChIKeyQVZOGTILZHHKHY-CJNGLKHVSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,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 cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 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) is cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(C=C(Cl)Cl)cccc1COC(=O)[C@@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QVZOGTILZHHKHY-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H18Cl3F3O2/c1-10-11(7-15(21)22)5-4-6-12(10)9-27-17(26)16-13(18(16,2)3)8-14(20)19(23,24)25/h4-8,13,16H,9H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 441.70 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88521546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).