1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane

C16H31F3O — CID 151935078

IUPAC1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(C)(C)OC
InChIInChI=1S/C16H31F3O/c1-5-6-7-8-9-10-11-14(15(2,3)20-4)12-13-16(17,18)19/h14H,5-13H2,1-4H3
InChIKeySZPQVQNULZRINZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP6.12
Rot. Bonds11

About 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane

1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane (PubChem CID 151935078) has the molecular formula C16H31F3O and a molecular weight of 296.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane
PubChem CID151935078
Molecular FormulaC16H31F3O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(C)(C)OC
InChIInChI=1S/C16H31F3O/c1-5-6-7-8-9-10-11-14(15(2,3)20-4)12-13-16(17,18)19/h14H,5-13H2,1-4H3
InChIKeySZPQVQNULZRINZ-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane?
The IUPAC name of 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane (CID 151935078) is 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane?
The canonical SMILES for 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane is CCCCCCCCC(CCC(F)(F)F)C(C)(C)OC.
What is the InChIKey of 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane?
The InChIKey is SZPQVQNULZRINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O/c1-5-6-7-8-9-10-11-14(15(2,3)20-4)12-13-16(17,18)19/h14H,5-13H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane?
1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane has a molecular weight of 296.42 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-methoxypropan-2-yl)dodecane is sourced from PubChem (CID 151935078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).