(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane

C11H17Br2F3O — CID 15398555

IUPAC(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane
SMILESCCOC(Br)(C(Br)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17Br2F3O/c1-2-17-10(13,11(14,15)16)9(12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3
InChIKeyOTLCCQRJQWOHOZ-UHFFFAOYSA-N
MW382.06 g/mol
LogP5.02
Rot. Bonds4

About (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane

(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane (PubChem CID 15398555) has the molecular formula C11H17Br2F3O and a molecular weight of 382.06 g/mol. Its IUPAC name is (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane.

Molecular Properties

Compound Name(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane
PubChem CID15398555
Molecular FormulaC11H17Br2F3O
Molecular Weight382.06 g/mol
Exact Mass379.96
IUPAC Name(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane
SMILESCCOC(Br)(C(Br)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17Br2F3O/c1-2-17-10(13,11(14,15)16)9(12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3
InChIKeyOTLCCQRJQWOHOZ-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.06
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane?
The IUPAC name of (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane (CID 15398555) is (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane.
What is the SMILES notation for (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane?
The canonical SMILES for (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane is CCOC(Br)(C(Br)C1CCCCC1)C(F)(F)F.
What is the InChIKey of (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane?
The InChIKey is OTLCCQRJQWOHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2F3O/c1-2-17-10(13,11(14,15)16)9(12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3.
What are the key properties of (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane?
(1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane has a molecular weight of 382.06 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dibromo-2-ethoxy-3,3,3-trifluoropropyl)cyclohexane is sourced from PubChem (CID 15398555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).