(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H13ClF6O2 — CID 88617634

IUPAC(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OCc1c(F)cc(F)cc1F
InChIInChI=1S/C16H13ClF6O2/c1-15(2)9(5-12(17)16(21,22)23)13(15)14(24)25-6-8-10(19)3-7(18)4-11(8)20/h3-5,9,13H,6H2,1-2H3/b12-5-
InChIKeyHQPKNQLXQWODSE-XGICHPGQSA-N
MW386.72 g/mol
LogP5.10
Rot. Bonds4

About (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88617634) has the molecular formula C16H13ClF6O2 and a molecular weight of 386.72 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88617634
Molecular FormulaC16H13ClF6O2
Molecular Weight386.72 g/mol
Exact Mass386.05
IUPAC Name(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OCc1c(F)cc(F)cc1F
InChIInChI=1S/C16H13ClF6O2/c1-15(2)9(5-12(17)16(21,22)23)13(15)14(24)25-6-8-10(19)3-7(18)4-11(8)20/h3-5,9,13H,6H2,1-2H3/b12-5-
InChIKeyHQPKNQLXQWODSE-XGICHPGQSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.72
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88617634) is (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OCc1c(F)cc(F)cc1F.
What is the InChIKey of (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HQPKNQLXQWODSE-XGICHPGQSA-N. The full InChI is InChI=1S/C16H13ClF6O2/c1-15(2)9(5-12(17)16(21,22)23)13(15)14(24)25-6-8-10(19)3-7(18)4-11(8)20/h3-5,9,13H,6H2,1-2H3/b12-5-.
What are the key properties of (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 386.72 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88617634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).