1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol

C9H8Cl2F3NO — CID 15067165

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol
SMILESNc1c(Cl)cc(C(O)CCl)cc1C(F)(F)F
InChIInChI=1S/C9H8Cl2F3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2,7,16H,3,15H2
InChIKeyYNJARHKZPONRNZ-UHFFFAOYSA-N
MW274.07 g/mol
LogP3.21
Rot. Bonds2

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol (PubChem CID 15067165) has the molecular formula C9H8Cl2F3NO and a molecular weight of 274.07 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol
PubChem CID15067165
Molecular FormulaC9H8Cl2F3NO
Molecular Weight274.07 g/mol
Exact Mass272.99
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol
SMILESNc1c(Cl)cc(C(O)CCl)cc1C(F)(F)F
InChIInChI=1S/C9H8Cl2F3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2,7,16H,3,15H2
InChIKeyYNJARHKZPONRNZ-UHFFFAOYSA-N
XLogP3.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol (CID 15067165) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol is Nc1c(Cl)cc(C(O)CCl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol?
The InChIKey is YNJARHKZPONRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2,7,16H,3,15H2.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol has a molecular weight of 274.07 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol is sourced from PubChem (CID 15067165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).