2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol

C16H32F3NO — CID 123425517

IUPAC2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol
SMILESCC(C)NC(C)CCCC(CO)(CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H32F3NO/c1-12(2)20-13(3)8-7-9-15(11-21,16(17,18)19)10-14(4,5)6/h12-13,20-21H,7-11H2,1-6H3
InChIKeyXJKIKUPJAJDMPU-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.52
Rot. Bonds8

About 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol

2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol (PubChem CID 123425517) has the molecular formula C16H32F3NO and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol
PubChem CID123425517
Molecular FormulaC16H32F3NO
Molecular Weight311.43 g/mol
Exact Mass311.24
IUPAC Name2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol
SMILESCC(C)NC(C)CCCC(CO)(CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H32F3NO/c1-12(2)20-13(3)8-7-9-15(11-21,16(17,18)19)10-14(4,5)6/h12-13,20-21H,7-11H2,1-6H3
InChIKeyXJKIKUPJAJDMPU-UHFFFAOYSA-N
XLogP4.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol?
The IUPAC name of 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol (CID 123425517) is 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol?
The canonical SMILES for 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol is CC(C)NC(C)CCCC(CO)(CC(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol?
The InChIKey is XJKIKUPJAJDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3NO/c1-12(2)20-13(3)8-7-9-15(11-21,16(17,18)19)10-14(4,5)6/h12-13,20-21H,7-11H2,1-6H3.
What are the key properties of 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol?
2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol has a molecular weight of 311.43 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-6-(propan-2-ylamino)-2-(trifluoromethyl)heptan-1-ol is sourced from PubChem (CID 123425517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).