(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H16F4O2 — CID 139622043

IUPAC(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CC2(F)F)C1C(=O)OCc1c(F)cccc1F
InChIInChI=1S/C17H16F4O2/c1-16(2)11(6-9-7-17(9,20)21)14(16)15(22)23-8-10-12(18)4-3-5-13(10)19/h3-6,11,14H,7-8H2,1-2H3
InChIKeyTYYJMRNTYNAEGE-UHFFFAOYSA-N
MW328.31 g/mol
LogP4.25
Rot. Bonds4

About (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 139622043) has the molecular formula C17H16F4O2 and a molecular weight of 328.31 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID139622043
Molecular FormulaC17H16F4O2
Molecular Weight328.31 g/mol
Exact Mass328.11
IUPAC Name(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2CC2(F)F)C1C(=O)OCc1c(F)cccc1F
InChIInChI=1S/C17H16F4O2/c1-16(2)11(6-9-7-17(9,20)21)14(16)15(22)23-8-10-12(18)4-3-5-13(10)19/h3-6,11,14H,7-8H2,1-2H3
InChIKeyTYYJMRNTYNAEGE-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 54.25
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 (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 139622043) is (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C2CC2(F)F)C1C(=O)OCc1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is TYYJMRNTYNAEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4O2/c1-16(2)11(6-9-7-17(9,20)21)14(16)15(22)23-8-10-12(18)4-3-5-13(10)19/h3-6,11,14H,7-8H2,1-2H3.
What are the key properties of (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 328.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139622043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).