[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C24H21ClF6O2 — CID 123409097

IUPAC[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF6O2/c1-13-15(5-4-6-17(13)14-7-9-16(10-8-14)23(26,27)28)12-33-21(32)20-18(22(20,2)3)11-19(25)24(29,30)31/h4-11,18,20H,12H2,1-3H3
InChIKeyIMEDSEOFKWCBLG-UHFFFAOYSA-N
MW490.87 g/mol
LogP7.68
Rot. Bonds5

About [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123409097) has the molecular formula C24H21ClF6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123409097
Molecular FormulaC24H21ClF6O2
Molecular Weight490.87 g/mol
Exact Mass490.11
IUPAC Name[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21ClF6O2/c1-13-15(5-4-6-17(13)14-7-9-16(10-8-14)23(26,27)28)12-33-21(32)20-18(22(20,2)3)11-19(25)24(29,30)31/h4-11,18,20H,12H2,1-3H3
InChIKeyIMEDSEOFKWCBLG-UHFFFAOYSA-N
XLogP7.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 13187215
trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 66575671
[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 13245914
(2-methyl-3-phenylphenyl)methyl 3-[(E)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20605263
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-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179584
(3-iodo-2,6-dimethylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173427790
trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 151885557
(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88676277
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
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;trans-(2-methyl-3-phenylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 11679181

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 123409097) is [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is IMEDSEOFKWCBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6O2/c1-13-15(5-4-6-17(13)14-7-9-16(10-8-14)23(26,27)28)12-33-21(32)20-18(22(20,2)3)11-19(25)24(29,30)31/h4-11,18,20H,12H2,1-3H3.
What are the key properties of [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 490.87 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123409097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).