1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol

C8H7ClF3NO — CID 122515617

IUPAC1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol
SMILESNc1ccc(Cl)c(C(O)C(F)(F)F)c1
InChIInChI=1S/C8H7ClF3NO/c9-6-2-1-4(13)3-5(6)7(14)8(10,11)12/h1-3,7,14H,13H2
InChIKeyWVUFRXBHXKLBLT-UHFFFAOYSA-N
MW225.60 g/mol
LogP2.52
Rot. Bonds1

About 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol

1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol (PubChem CID 122515617) has the molecular formula C8H7ClF3NO and a molecular weight of 225.60 g/mol. Its IUPAC name is 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol
PubChem CID122515617
Molecular FormulaC8H7ClF3NO
Molecular Weight225.60 g/mol
Exact Mass225.02
IUPAC Name1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol
SMILESNc1ccc(Cl)c(C(O)C(F)(F)F)c1
InChIInChI=1S/C8H7ClF3NO/c9-6-2-1-4(13)3-5(6)7(14)8(10,11)12/h1-3,7,14H,13H2
InChIKeyWVUFRXBHXKLBLT-UHFFFAOYSA-N
XLogP2.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol (CID 122515617) is 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol is Nc1ccc(Cl)c(C(O)C(F)(F)F)c1.
What is the InChIKey of 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol?
The InChIKey is WVUFRXBHXKLBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO/c9-6-2-1-4(13)3-5(6)7(14)8(10,11)12/h1-3,7,14H,13H2.
What are the key properties of 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol?
1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol has a molecular weight of 225.60 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-chlorophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 122515617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).