trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H19ClF4O2 — CID 54247992

IUPACtrans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC2CC=C(CCF)C2)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C16H19ClF4O2/c1-15(2)11(8-12(17)16(19,20)21)13(15)14(22)23-10-4-3-9(7-10)5-6-18/h3,8,10-11,13H,4-7H2,1-2H3/t10?,11-,13-/m0/s1
InChIKeyQUQVJOCHKLRQTM-KUNJKIHDSA-N
MW354.77 g/mol
LogP4.94
Rot. Bonds5

About trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54247992) has the molecular formula C16H19ClF4O2 and a molecular weight of 354.77 g/mol. Its IUPAC name is trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54247992
Molecular FormulaC16H19ClF4O2
Molecular Weight354.77 g/mol
Exact Mass354.10
IUPAC Nametrans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC2CC=C(CCF)C2)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C16H19ClF4O2/c1-15(2)11(8-12(17)16(19,20)21)13(15)14(22)23-10-4-3-9(7-10)5-6-18/h3,8,10-11,13H,4-7H2,1-2H3/t10?,11-,13-/m0/s1
InChIKeyQUQVJOCHKLRQTM-KUNJKIHDSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54247992) is trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC2CC=C(CCF)C2)[C@@H]1C=C(Cl)C(F)(F)F.
What is the InChIKey of trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QUQVJOCHKLRQTM-KUNJKIHDSA-N. The full InChI is InChI=1S/C16H19ClF4O2/c1-15(2)11(8-12(17)16(19,20)21)13(15)14(22)23-10-4-3-9(7-10)5-6-18/h3,8,10-11,13H,4-7H2,1-2H3/t10?,11-,13-/m0/s1.
What are the key properties of trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 354.77 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[3-(2-fluoroethyl)cyclopent-3-en-1-yl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54247992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).