3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol

C12H22F3NO2 — CID 83033680

IUPAC3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCCC1(CC)CC(NCC(O)C(F)(F)F)CCO1
InChIInChI=1S/C12H22F3NO2/c1-3-11(4-2)7-9(5-6-18-11)16-8-10(17)12(13,14)15/h9-10,16-17H,3-8H2,1-2H3
InChIKeyNHNQVRQRGZSDQT-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.24
Rot. Bonds5

About 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol

3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 83033680) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID83033680
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCCC1(CC)CC(NCC(O)C(F)(F)F)CCO1
InChIInChI=1S/C12H22F3NO2/c1-3-11(4-2)7-9(5-6-18-11)16-8-10(17)12(13,14)15/h9-10,16-17H,3-8H2,1-2H3
InChIKeyNHNQVRQRGZSDQT-UHFFFAOYSA-N
XLogP2.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 83033680) is 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol is CCC1(CC)CC(NCC(O)C(F)(F)F)CCO1.
What is the InChIKey of 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NHNQVRQRGZSDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-3-11(4-2)7-9(5-6-18-11)16-8-10(17)12(13,14)15/h9-10,16-17H,3-8H2,1-2H3.
What are the key properties of 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 269.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-diethyloxan-4-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 83033680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).