1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane

C14H24F3IO — CID 114774778

IUPAC1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane
SMILESCCCC1CCC(CI)(OCCCC(F)(F)F)CC1
InChIInChI=1S/C14H24F3IO/c1-2-4-12-5-8-13(11-18,9-6-12)19-10-3-7-14(15,16)17/h12H,2-11H2,1H3
InChIKeyCMLLTGPKTDXQIJ-UHFFFAOYSA-N
MW392.24 g/mol
LogP5.51
Rot. Bonds7

About 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane

1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane (PubChem CID 114774778) has the molecular formula C14H24F3IO and a molecular weight of 392.24 g/mol. Its IUPAC name is 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane
PubChem CID114774778
Molecular FormulaC14H24F3IO
Molecular Weight392.24 g/mol
Exact Mass392.08
IUPAC Name1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane
SMILESCCCC1CCC(CI)(OCCCC(F)(F)F)CC1
InChIInChI=1S/C14H24F3IO/c1-2-4-12-5-8-13(11-18,9-6-12)19-10-3-7-14(15,16)17/h12H,2-11H2,1H3
InChIKeyCMLLTGPKTDXQIJ-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 55.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
The IUPAC name of 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane (CID 114774778) is 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane.
What is the SMILES notation for 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
The canonical SMILES for 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane is CCCC1CCC(CI)(OCCCC(F)(F)F)CC1.
What is the InChIKey of 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
The InChIKey is CMLLTGPKTDXQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3IO/c1-2-4-12-5-8-13(11-18,9-6-12)19-10-3-7-14(15,16)17/h12H,2-11H2,1H3.
What are the key properties of 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane?
1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane has a molecular weight of 392.24 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-propyl-1-(4,4,4-trifluorobutoxy)cyclohexane is sourced from PubChem (CID 114774778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).