(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H19F5O2 — CID 88741315

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CCCC2)C1C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H19F5O2/c1-19(2)11(7-9-5-3-4-6-9)12(19)18(25)26-8-10-13(20)15(22)17(24)16(23)14(10)21/h7,11-12H,3-6,8H2,1-2H3
InChIKeyJCTLULAAPFKRBF-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.20
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88741315) has the molecular formula C19H19F5O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88741315
Molecular FormulaC19H19F5O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CCCC2)C1C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H19F5O2/c1-19(2)11(7-9-5-3-4-6-9)12(19)18(25)26-8-10-13(20)15(22)17(24)16(23)14(10)21/h7,11-12H,3-6,8H2,1-2H3
InChIKeyJCTLULAAPFKRBF-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88741315) is (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C2CCCC2)C1C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is JCTLULAAPFKRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5O2/c1-19(2)11(7-9-5-3-4-6-9)12(19)18(25)26-8-10-13(20)15(22)17(24)16(23)14(10)21/h7,11-12H,3-6,8H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 374.35 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88741315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).