1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol

C9H10Cl2FNO — CID 84700572

IUPAC1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol
SMILESCNCC(O)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H10Cl2FNO/c1-13-4-7(14)8-5(10)2-3-6(11)9(8)12/h2-3,7,13-14H,4H2,1H3
InChIKeyNZHSGZMSMNIOFI-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.39
Rot. Bonds3

About 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol

1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol (PubChem CID 84700572) has the molecular formula C9H10Cl2FNO and a molecular weight of 238.09 g/mol. Its IUPAC name is 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol
PubChem CID84700572
Molecular FormulaC9H10Cl2FNO
Molecular Weight238.09 g/mol
Exact Mass237.01
IUPAC Name1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol
SMILESCNCC(O)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H10Cl2FNO/c1-13-4-7(14)8-5(10)2-3-6(11)9(8)12/h2-3,7,13-14H,4H2,1H3
InChIKeyNZHSGZMSMNIOFI-UHFFFAOYSA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol?
The IUPAC name of 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol (CID 84700572) is 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol is CNCC(O)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol?
The InChIKey is NZHSGZMSMNIOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2FNO/c1-13-4-7(14)8-5(10)2-3-6(11)9(8)12/h2-3,7,13-14H,4H2,1H3.
What are the key properties of 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol?
1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol has a molecular weight of 238.09 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dichloro-2-fluorophenyl)-2-(methylamino)ethanol is sourced from PubChem (CID 84700572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).