3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol

C14H29F2NO3 — CID 106176715

IUPAC3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
SMILESCCCCC(CC)COCC(O)CNCC(F)(F)CO
InChIInChI=1S/C14H29F2NO3/c1-3-5-6-12(4-2)8-20-9-13(19)7-17-10-14(15,16)11-18/h12-13,17-19H,3-11H2,1-2H3
InChIKeyWCPAUSKOQBPXAI-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.80
Rot. Bonds13

About 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol

3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol (PubChem CID 106176715) has the molecular formula C14H29F2NO3 and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
PubChem CID106176715
Molecular FormulaC14H29F2NO3
Molecular Weight297.39 g/mol
Exact Mass297.21
IUPAC Name3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
SMILESCCCCC(CC)COCC(O)CNCC(F)(F)CO
InChIInChI=1S/C14H29F2NO3/c1-3-5-6-12(4-2)8-20-9-13(19)7-17-10-14(15,16)11-18/h12-13,17-19H,3-11H2,1-2H3
InChIKeyWCPAUSKOQBPXAI-UHFFFAOYSA-N
XLogP1.80
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol (CID 106176715) is 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol is CCCCC(CC)COCC(O)CNCC(F)(F)CO.
What is the InChIKey of 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is WCPAUSKOQBPXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2NO3/c1-3-5-6-12(4-2)8-20-9-13(19)7-17-10-14(15,16)11-18/h12-13,17-19H,3-11H2,1-2H3.
What are the key properties of 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 297.39 g/mol, XLogP of 1.80, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106176715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).