1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol

C13H17ClF3NO3 — CID 60729480

IUPAC1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESOC(CNCCOCC(F)(F)F)COc1cccc(Cl)c1
InChIInChI=1S/C13H17ClF3NO3/c14-10-2-1-3-12(6-10)21-8-11(19)7-18-4-5-20-9-13(15,16)17/h1-3,6,11,18-19H,4-5,7-9H2
InChIKeyYABRBXNUOHKXBX-UHFFFAOYSA-N
MW327.73 g/mol
LogP2.25
Rot. Bonds9

About 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol

1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (PubChem CID 60729480) has the molecular formula C13H17ClF3NO3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
PubChem CID60729480
Molecular FormulaC13H17ClF3NO3
Molecular Weight327.73 g/mol
Exact Mass327.08
IUPAC Name1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESOC(CNCCOCC(F)(F)F)COc1cccc(Cl)c1
InChIInChI=1S/C13H17ClF3NO3/c14-10-2-1-3-12(6-10)21-8-11(19)7-18-4-5-20-9-13(15,16)17/h1-3,6,11,18-19H,4-5,7-9H2
InChIKeyYABRBXNUOHKXBX-UHFFFAOYSA-N
XLogP2.25
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 60729322
1-(3-chlorophenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585707
1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633820
1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol
CID 113465655
1-(3-chlorophenoxy)-4,4,4-trifluorobutan-2-ol
CID 167854837
1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211470
1-(3-chlorophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633223
1-(3-chlorophenoxy)-3-[2-[2-methoxyethyl(methyl)amino]ethylamino]propan-2-ol
CID 62844684
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15578590
3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N,2,2-trimethylpropanamide
CID 106277228
1-(propylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 43166208
1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (CID 60729480) is 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is OC(CNCCOCC(F)(F)F)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The InChIKey is YABRBXNUOHKXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO3/c14-10-2-1-3-12(6-10)21-8-11(19)7-18-4-5-20-9-13(15,16)17/h1-3,6,11,18-19H,4-5,7-9H2.
What are the key properties of 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol has a molecular weight of 327.73 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 60729480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).