4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol

C12H16ClFO2 — CID 174941560

IUPAC4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(CCl)Oc1ccccc1F
InChIInChI=1S/C12H16ClFO2/c1-11(2,15)12(3,8-13)16-10-7-5-4-6-9(10)14/h4-7,15H,8H2,1-3H3
InChIKeyCSVCVYGTJYJNOH-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.97
Rot. Bonds4

About 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol

4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol (PubChem CID 174941560) has the molecular formula C12H16ClFO2 and a molecular weight of 246.71 g/mol. Its IUPAC name is 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol
PubChem CID174941560
Molecular FormulaC12H16ClFO2
Molecular Weight246.71 g/mol
Exact Mass246.08
IUPAC Name4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(CCl)Oc1ccccc1F
InChIInChI=1S/C12H16ClFO2/c1-11(2,15)12(3,8-13)16-10-7-5-4-6-9(10)14/h4-7,15H,8H2,1-3H3
InChIKeyCSVCVYGTJYJNOH-UHFFFAOYSA-N
XLogP2.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol?
The IUPAC name of 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol (CID 174941560) is 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(CCl)Oc1ccccc1F.
What is the InChIKey of 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol?
The InChIKey is CSVCVYGTJYJNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2/c1-11(2,15)12(3,8-13)16-10-7-5-4-6-9(10)14/h4-7,15H,8H2,1-3H3.
What are the key properties of 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol?
4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol has a molecular weight of 246.71 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-fluorophenoxy)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 174941560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).