1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol

C11H12Cl2F3NO — CID 55174172

IUPAC1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol
SMILESOC(CNCCC(F)(F)F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2F3NO/c12-7-1-2-9(13)8(5-7)10(18)6-17-4-3-11(14,15)16/h1-2,5,10,17-18H,3-4,6H2
InChIKeyCCJILZDERKRUSL-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.57
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol

1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol (PubChem CID 55174172) has the molecular formula C11H12Cl2F3NO and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol
PubChem CID55174172
Molecular FormulaC11H12Cl2F3NO
Molecular Weight302.12 g/mol
Exact Mass301.02
IUPAC Name1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol
SMILESOC(CNCCC(F)(F)F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2F3NO/c12-7-1-2-9(13)8(5-7)10(18)6-17-4-3-11(14,15)16/h1-2,5,10,17-18H,3-4,6H2
InChIKeyCCJILZDERKRUSL-UHFFFAOYSA-N
XLogP3.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol (CID 55174172) is 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol is OC(CNCCC(F)(F)F)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol?
The InChIKey is CCJILZDERKRUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2F3NO/c12-7-1-2-9(13)8(5-7)10(18)6-17-4-3-11(14,15)16/h1-2,5,10,17-18H,3-4,6H2.
What are the key properties of 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol?
1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol has a molecular weight of 302.12 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-(3,3,3-trifluoropropylamino)ethanol is sourced from PubChem (CID 55174172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).