1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane

C11H18BrF3O — CID 82953885

IUPAC1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane
SMILESFC(F)(F)CCOCC1(CBr)CCCCC1
InChIInChI=1S/C11H18BrF3O/c12-8-10(4-2-1-3-5-10)9-16-7-6-11(13,14)15/h1-9H2
InChIKeyAJWRPXMPCOPBDN-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.30
Rot. Bonds5

About 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane

1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane (PubChem CID 82953885) has the molecular formula C11H18BrF3O and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane
PubChem CID82953885
Molecular FormulaC11H18BrF3O
Molecular Weight303.16 g/mol
Exact Mass302.05
IUPAC Name1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane
SMILESFC(F)(F)CCOCC1(CBr)CCCCC1
InChIInChI=1S/C11H18BrF3O/c12-8-10(4-2-1-3-5-10)9-16-7-6-11(13,14)15/h1-9H2
InChIKeyAJWRPXMPCOPBDN-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane (CID 82953885) is 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane is FC(F)(F)CCOCC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane?
The InChIKey is AJWRPXMPCOPBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF3O/c12-8-10(4-2-1-3-5-10)9-16-7-6-11(13,14)15/h1-9H2.
What are the key properties of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane?
1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane has a molecular weight of 303.16 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclohexane is sourced from PubChem (CID 82953885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).