1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C14H20ClF3O4 — CID 91700698

IUPAC1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC1CCCCC1Cl)C(F)(F)F
InChIInChI=1S/C14H20ClF3O4/c1-9(14(16,17)18)22-13(20)7-6-12(19)21-8-10-4-2-3-5-11(10)15/h9-11H,2-8H2,1H3
InChIKeyIYZXMVMCVSTQII-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.60
Rot. Bonds6

About 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91700698) has the molecular formula C14H20ClF3O4 and a molecular weight of 344.76 g/mol. Its IUPAC name is 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91700698
Molecular FormulaC14H20ClF3O4
Molecular Weight344.76 g/mol
Exact Mass344.10
IUPAC Name1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC1CCCCC1Cl)C(F)(F)F
InChIInChI=1S/C14H20ClF3O4/c1-9(14(16,17)18)22-13(20)7-6-12(19)21-8-10-4-2-3-5-11(10)15/h9-11H,2-8H2,1H3
InChIKeyIYZXMVMCVSTQII-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91700698) is 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)OCC1CCCCC1Cl)C(F)(F)F.
What is the InChIKey of 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is IYZXMVMCVSTQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3O4/c1-9(14(16,17)18)22-13(20)7-6-12(19)21-8-10-4-2-3-5-11(10)15/h9-11H,2-8H2,1H3.
What are the key properties of 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 344.76 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91700698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).