4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol

C21H42F3NO — CID 89299289

IUPAC4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol
SMILESCC(C)(C)CN(C(C)(C)CC(C)(C)CO)C(C)(C)CC(C)(C)C(F)(F)F
InChIInChI=1S/C21H42F3NO/c1-16(2,3)14-25(19(8,9)12-17(4,5)15-26)20(10,11)13-18(6,7)21(22,23)24/h26H,12-15H2,1-11H3
InChIKeyURZCXQHQUDTXRA-UHFFFAOYSA-N
MW381.57 g/mol
LogP6.28
Rot. Bonds8

About 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol

4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol (PubChem CID 89299289) has the molecular formula C21H42F3NO and a molecular weight of 381.57 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol
PubChem CID89299289
Molecular FormulaC21H42F3NO
Molecular Weight381.57 g/mol
Exact Mass381.32
IUPAC Name4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol
SMILESCC(C)(C)CN(C(C)(C)CC(C)(C)CO)C(C)(C)CC(C)(C)C(F)(F)F
InChIInChI=1S/C21H42F3NO/c1-16(2,3)14-25(19(8,9)12-17(4,5)15-26)20(10,11)13-18(6,7)21(22,23)24/h26H,12-15H2,1-11H3
InChIKeyURZCXQHQUDTXRA-UHFFFAOYSA-N
XLogP6.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol?
The IUPAC name of 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol (CID 89299289) is 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol.
What is the SMILES notation for 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol?
The canonical SMILES for 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol is CC(C)(C)CN(C(C)(C)CC(C)(C)CO)C(C)(C)CC(C)(C)C(F)(F)F.
What is the InChIKey of 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol?
The InChIKey is URZCXQHQUDTXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42F3NO/c1-16(2,3)14-25(19(8,9)12-17(4,5)15-26)20(10,11)13-18(6,7)21(22,23)24/h26H,12-15H2,1-11H3.
What are the key properties of 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol?
4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol has a molecular weight of 381.57 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl-(5,5,5-trifluoro-2,4,4-trimethylpentan-2-yl)amino]-2,2,4-trimethylpentan-1-ol is sourced from PubChem (CID 89299289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).