4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol

C11H10ClF3O — CID 170499689

IUPAC4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(C=CCCCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O/c12-6-2-1-3-8-4-5-9(16)7-10(8)11(13,14)15/h1,3-5,7,16H,2,6H2
InChIKeyKNGXQUXEDBTHGK-UHFFFAOYSA-N
MW250.65 g/mol
LogP4.05
Rot. Bonds3

About 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol

4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol (PubChem CID 170499689) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol
PubChem CID170499689
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(C=CCCCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O/c12-6-2-1-3-8-4-5-9(16)7-10(8)11(13,14)15/h1,3-5,7,16H,2,6H2
InChIKeyKNGXQUXEDBTHGK-UHFFFAOYSA-N
XLogP4.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol?
The IUPAC name of 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol (CID 170499689) is 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol is Oc1ccc(C=CCCCl)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol?
The InChIKey is KNGXQUXEDBTHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c12-6-2-1-3-8-4-5-9(16)7-10(8)11(13,14)15/h1,3-5,7,16H,2,6H2.
What are the key properties of 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol?
4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol has a molecular weight of 250.65 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 170499689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).