4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol

C14H18ClFO2 — CID 166953536

IUPAC4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol
SMILESC=C(O)C(C)(C)C(C)(C)Oc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H18ClFO2/c1-9(17)13(2,3)14(4,5)18-12-7-10(15)6-11(16)8-12/h6-8,17H,1H2,2-5H3
InChIKeyIPJVRYFKXYTYJU-UHFFFAOYSA-N
MW272.75 g/mol
LogP4.73
Rot. Bonds4

About 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol

4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol (PubChem CID 166953536) has the molecular formula C14H18ClFO2 and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol
PubChem CID166953536
Molecular FormulaC14H18ClFO2
Molecular Weight272.75 g/mol
Exact Mass272.10
IUPAC Name4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol
SMILESC=C(O)C(C)(C)C(C)(C)Oc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H18ClFO2/c1-9(17)13(2,3)14(4,5)18-12-7-10(15)6-11(16)8-12/h6-8,17H,1H2,2-5H3
InChIKeyIPJVRYFKXYTYJU-UHFFFAOYSA-N
XLogP4.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol?
The IUPAC name of 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol (CID 166953536) is 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol.
What is the SMILES notation for 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol?
The canonical SMILES for 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol is C=C(O)C(C)(C)C(C)(C)Oc1cc(F)cc(Cl)c1.
What is the InChIKey of 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol?
The InChIKey is IPJVRYFKXYTYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO2/c1-9(17)13(2,3)14(4,5)18-12-7-10(15)6-11(16)8-12/h6-8,17H,1H2,2-5H3.
What are the key properties of 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol?
4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol has a molecular weight of 272.75 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenoxy)-3,3,4-trimethylpent-1-en-2-ol is sourced from PubChem (CID 166953536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).