4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

C16H28ClF3O — CID 66034915

IUPAC4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C16H28ClF3O/c1-14(2,3)13-5-8-15(11-17,9-6-13)7-4-10-21-12-16(18,19)20/h13H,4-12H2,1-3H3
InChIKeyQRRYGYSGZUENLL-UHFFFAOYSA-N
MW328.85 g/mol
LogP5.81
Rot. Bonds6

About 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (PubChem CID 66034915) has the molecular formula C16H28ClF3O and a molecular weight of 328.85 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
PubChem CID66034915
Molecular FormulaC16H28ClF3O
Molecular Weight328.85 g/mol
Exact Mass328.18
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCC(C)(C)C1CCC(CCl)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C16H28ClF3O/c1-14(2,3)13-5-8-15(11-17,9-6-13)7-4-10-21-12-16(18,19)20/h13H,4-12H2,1-3H3
InChIKeyQRRYGYSGZUENLL-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.85
LogP ≤ 55.81
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 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (CID 66034915) is 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is CC(C)(C)C1CCC(CCl)(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The InChIKey is QRRYGYSGZUENLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClF3O/c1-14(2,3)13-5-8-15(11-17,9-6-13)7-4-10-21-12-16(18,19)20/h13H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane has a molecular weight of 328.85 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is sourced from PubChem (CID 66034915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).