trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C13H18ClF3O2 — CID 86739276

IUPACtrans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C=C(Cl)C(CF)(CF)CF)C1(C)C
InChIInChI=1S/C13H18ClF3O2/c1-12(2)8(10(12)11(18)19-3)4-9(14)13(5-15,6-16)7-17/h4,8,10H,5-7H2,1-3H3/t8-,10-/m1/s1
InChIKeyAWGMZWCENGZIIO-PSASIEDQSA-N
MW298.73 g/mol
LogP3.45
Rot. Bonds6

About trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86739276) has the molecular formula C13H18ClF3O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86739276
Molecular FormulaC13H18ClF3O2
Molecular Weight298.73 g/mol
Exact Mass298.09
IUPAC Nametrans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C=C(Cl)C(CF)(CF)CF)C1(C)C
InChIInChI=1S/C13H18ClF3O2/c1-12(2)8(10(12)11(18)19-3)4-9(14)13(5-15,6-16)7-17/h4,8,10H,5-7H2,1-3H3/t8-,10-/m1/s1
InChIKeyAWGMZWCENGZIIO-PSASIEDQSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-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

trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
1-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-methoxyethanone
CID 101253634
cis-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88637023
trans-[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 98114590
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11983901
cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 86736786
cis-methyl (1R,3R)-3-[(Z)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 71273424
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87347645
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 86739276) is trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](C=C(Cl)C(CF)(CF)CF)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AWGMZWCENGZIIO-PSASIEDQSA-N. The full InChI is InChI=1S/C13H18ClF3O2/c1-12(2)8(10(12)11(18)19-3)4-9(14)13(5-15,6-16)7-17/h4,8,10H,5-7H2,1-3H3/t8-,10-/m1/s1.
What are the key properties of trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 298.73 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86739276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).