1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane

C22H43F3O3 — CID 150415952

IUPAC1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C22H43F3O3/c1-8-9-10-11-12-13-14-20(15-16-21(23,24)25)22(26-17(2)3,27-18(4)5)28-19(6)7/h17-20H,8-16H2,1-7H3
InChIKeyHGTZPEDVGRNAEB-UHFFFAOYSA-N
MW412.58 g/mol
LogP7.62
Rot. Bonds16

About 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane

1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane (PubChem CID 150415952) has the molecular formula C22H43F3O3 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane
PubChem CID150415952
Molecular FormulaC22H43F3O3
Molecular Weight412.58 g/mol
Exact Mass412.32
IUPAC Name1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C22H43F3O3/c1-8-9-10-11-12-13-14-20(15-16-21(23,24)25)22(26-17(2)3,27-18(4)5)28-19(6)7/h17-20H,8-16H2,1-7H3
InChIKeyHGTZPEDVGRNAEB-UHFFFAOYSA-N
XLogP7.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane?
The IUPAC name of 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane (CID 150415952) is 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane.
What is the SMILES notation for 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane?
The canonical SMILES for 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane is CCCCCCCCC(CCC(F)(F)F)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane?
The InChIKey is HGTZPEDVGRNAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43F3O3/c1-8-9-10-11-12-13-14-20(15-16-21(23,24)25)22(26-17(2)3,27-18(4)5)28-19(6)7/h17-20H,8-16H2,1-7H3.
What are the key properties of 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane?
1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane has a molecular weight of 412.58 g/mol, XLogP of 7.62, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane is sourced from PubChem (CID 150415952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).