1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane

C21H41F3O3 — CID 151669303

IUPAC1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
SMILESCCCCCCCCC(CC(F)(F)F)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C21H41F3O3/c1-8-9-10-11-12-13-14-19(15-20(22,23)24)21(25-16(2)3,26-17(4)5)27-18(6)7/h16-19H,8-15H2,1-7H3
InChIKeyQYEPGLZZCPMREQ-UHFFFAOYSA-N
MW398.55 g/mol
LogP7.23
Rot. Bonds15

About 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane

1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane (PubChem CID 151669303) has the molecular formula C21H41F3O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
PubChem CID151669303
Molecular FormulaC21H41F3O3
Molecular Weight398.55 g/mol
Exact Mass398.30
IUPAC Name1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
SMILESCCCCCCCCC(CC(F)(F)F)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C21H41F3O3/c1-8-9-10-11-12-13-14-19(15-20(22,23)24)21(25-16(2)3,26-17(4)5)27-18(6)7/h16-19H,8-15H2,1-7H3
InChIKeyQYEPGLZZCPMREQ-UHFFFAOYSA-N
XLogP7.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 57.23
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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Related Compounds

1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
CID 150407829
4-[tri(propan-2-yloxy)methyl]dodecanoic acid
CID 151455459
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
1,1,1-trifluoro-4-methyldecane
CID 147899191
5,5-di(propan-2-yloxy)tetradecane
CID 150108162
1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane
CID 152505877
2-(trifluoromethoxy)undecane
CID 150054524
1,1,1-trifluorododecan-3-ol
CID 62606550

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane?
The IUPAC name of 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane (CID 151669303) is 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane.
What is the SMILES notation for 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane?
The canonical SMILES for 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane is CCCCCCCCC(CC(F)(F)F)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane?
The InChIKey is QYEPGLZZCPMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41F3O3/c1-8-9-10-11-12-13-14-19(15-20(22,23)24)21(25-16(2)3,26-17(4)5)27-18(6)7/h16-19H,8-15H2,1-7H3.
What are the key properties of 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane?
1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane has a molecular weight of 398.55 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane is sourced from PubChem (CID 151669303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).