4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate

C14H20BrF3O4 — CID 91700748

IUPAC4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate
SMILESO=C(CCC(=O)OC(CBr)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C14H20BrF3O4/c15-8-11(14(16,17)18)22-13(20)7-6-12(19)21-9-10-4-2-1-3-5-10/h10-11H,1-9H2
InChIKeyPDUADIKPVNPHLG-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.76
Rot. Bonds7

About 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate

4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate (PubChem CID 91700748) has the molecular formula C14H20BrF3O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate
PubChem CID91700748
Molecular FormulaC14H20BrF3O4
Molecular Weight389.21 g/mol
Exact Mass388.05
IUPAC Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate
SMILESO=C(CCC(=O)OC(CBr)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C14H20BrF3O4/c15-8-11(14(16,17)18)22-13(20)7-6-12(19)21-9-10-4-2-1-3-5-10/h10-11H,1-9H2
InChIKeyPDUADIKPVNPHLG-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.76
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 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate?
The IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate (CID 91700748) is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate.
What is the SMILES notation for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate?
The canonical SMILES for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate is O=C(CCC(=O)OC(CBr)C(F)(F)F)OCC1CCCCC1.
What is the InChIKey of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate?
The InChIKey is PDUADIKPVNPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3O4/c15-8-11(14(16,17)18)22-13(20)7-6-12(19)21-9-10-4-2-1-3-5-10/h10-11H,1-9H2.
What are the key properties of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate?
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate has a molecular weight of 389.21 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(cyclohexylmethyl) butanedioate is sourced from PubChem (CID 91700748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).