benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate

C22H19F5O2 — CID 178085727

IUPACbenzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate
SMILESCc1c(C2=C(C(=O)OCc3ccccc3)CC(C)(C(F)(F)F)C2)ccc(F)c1F
InChIInChI=1S/C22H19F5O2/c1-13-15(8-9-18(23)19(13)24)16-10-21(2,22(25,26)27)11-17(16)20(28)29-12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3
InChIKeyMYPZPEAFGDKJMF-UHFFFAOYSA-N
MW410.38 g/mol
LogP6.13
Rot. Bonds4

About benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate

benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate (PubChem CID 178085727) has the molecular formula C22H19F5O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate
PubChem CID178085727
Molecular FormulaC22H19F5O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Namebenzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate
SMILESCc1c(C2=C(C(=O)OCc3ccccc3)CC(C)(C(F)(F)F)C2)ccc(F)c1F
InChIInChI=1S/C22H19F5O2/c1-13-15(8-9-18(23)19(13)24)16-10-21(2,22(25,26)27)11-17(16)20(28)29-12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3
InChIKeyMYPZPEAFGDKJMF-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-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

benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
CID 146489593
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylate
CID 134370059
benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate
CID 171833028
benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate
CID 158363505
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
2,3,4-trifluoro-N-phenylmethoxybenzamide
CID 79749238
5-methyl-3-phenylmethoxycarbonyl-1,4-dihydropyrazole-5-carboxylic acid
CID 175484937
benzyl 5-chloro-3-fluoro-2-methoxybenzoate
CID 170068005
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 139043468
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156750332

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate?
The IUPAC name of benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate (CID 178085727) is benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate.
What is the SMILES notation for benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate?
The canonical SMILES for benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate is Cc1c(C2=C(C(=O)OCc3ccccc3)CC(C)(C(F)(F)F)C2)ccc(F)c1F.
What is the InChIKey of benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate?
The InChIKey is MYPZPEAFGDKJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5O2/c1-13-15(8-9-18(23)19(13)24)16-10-21(2,22(25,26)27)11-17(16)20(28)29-12-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3.
What are the key properties of benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate?
benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate has a molecular weight of 410.38 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3,4-difluoro-2-methylphenyl)-4-methyl-4-(trifluoromethyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 178085727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).