1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol

C11H15F4NO3 — CID 143628213

IUPAC1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol
SMILESNCC(O)COC1=CC(OC(F)(F)C(F)F)=CCC1
InChIInChI=1S/C11H15F4NO3/c12-10(13)11(14,15)19-9-3-1-2-8(4-9)18-6-7(17)5-16/h3-4,7,10,17H,1-2,5-6,16H2
InChIKeyOTPJBHPHSSBSAB-UHFFFAOYSA-N
MW285.24 g/mol
LogP1.76
Rot. Bonds7

About 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol

1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol (PubChem CID 143628213) has the molecular formula C11H15F4NO3 and a molecular weight of 285.24 g/mol. Its IUPAC name is 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol
PubChem CID143628213
Molecular FormulaC11H15F4NO3
Molecular Weight285.24 g/mol
Exact Mass285.10
IUPAC Name1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol
SMILESNCC(O)COC1=CC(OC(F)(F)C(F)F)=CCC1
InChIInChI=1S/C11H15F4NO3/c12-10(13)11(14,15)19-9-3-1-2-8(4-9)18-6-7(17)5-16/h3-4,7,10,17H,1-2,5-6,16H2
InChIKeyOTPJBHPHSSBSAB-UHFFFAOYSA-N
XLogP1.76
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-(2,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-ol
CID 71129351
1-Amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol
CID 143583056

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol?
The IUPAC name of 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol (CID 143628213) is 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol.
What is the SMILES notation for 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol?
The canonical SMILES for 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol is NCC(O)COC1=CC(OC(F)(F)C(F)F)=CCC1.
What is the InChIKey of 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol?
The InChIKey is OTPJBHPHSSBSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F4NO3/c12-10(13)11(14,15)19-9-3-1-2-8(4-9)18-6-7(17)5-16/h3-4,7,10,17H,1-2,5-6,16H2.
What are the key properties of 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol?
1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol has a molecular weight of 285.24 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol is sourced from PubChem (CID 143628213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).