[4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride

C8H8Cl2F3NO2 — CID 10516696

IUPAC[4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc(Cl)cc1C(O)(O)C(F)(F)F
InChIInChI=1S/C8H7ClF3NO2.ClH/c9-4-1-2-6(13)5(3-4)7(14,15)8(10,11)12;/h1-3,14-15H,13H2;1H
InChIKeySYLRXHNMJUPJDK-UHFFFAOYSA-N
MW278.06 g/mol
LogP-2.08
Rot. Bonds1

About [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride

[4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride (PubChem CID 10516696) has the molecular formula C8H8Cl2F3NO2 and a molecular weight of 278.06 g/mol. Its IUPAC name is [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride.

Molecular Properties

Compound Name[4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride
PubChem CID10516696
Molecular FormulaC8H8Cl2F3NO2
Molecular Weight278.06 g/mol
Exact Mass276.99
IUPAC Name[4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride
SMILES[Cl-].[NH3+]c1ccc(Cl)cc1C(O)(O)C(F)(F)F
InChIInChI=1S/C8H7ClF3NO2.ClH/c9-4-1-2-6(13)5(3-4)7(14,15)8(10,11)12;/h1-3,14-15H,13H2;1H
InChIKeySYLRXHNMJUPJDK-UHFFFAOYSA-N
XLogP-2.08
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.06
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride?
The IUPAC name of [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride (CID 10516696) is [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride.
What is the SMILES notation for [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride?
The canonical SMILES for [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride is [Cl-].[NH3+]c1ccc(Cl)cc1C(O)(O)C(F)(F)F.
What is the InChIKey of [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride?
The InChIKey is SYLRXHNMJUPJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2.ClH/c9-4-1-2-6(13)5(3-4)7(14,15)8(10,11)12;/h1-3,14-15H,13H2;1H.
What are the key properties of [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride?
[4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride has a molecular weight of 278.06 g/mol, XLogP of -2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride is sourced from PubChem (CID 10516696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).