2,4,6-trichloro-3-(2-phenylethyl)phenol

C14H11Cl3O — CID 3013330

IUPAC2,4,6-trichloro-3-(2-phenylethyl)phenol
SMILESOc1c(Cl)cc(Cl)c(CCc2ccccc2)c1Cl
InChIInChI=1S/C14H11Cl3O/c15-11-8-12(16)14(18)13(17)10(11)7-6-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2
InChIKeyNBHKKIREHHFVBH-UHFFFAOYSA-N
MW301.60 g/mol
LogP5.14
Rot. Bonds3

About 2,4,6-trichloro-3-(2-phenylethyl)phenol

2,4,6-trichloro-3-(2-phenylethyl)phenol (PubChem CID 3013330) has the molecular formula C14H11Cl3O and a molecular weight of 301.60 g/mol. Its IUPAC name is 2,4,6-trichloro-3-(2-phenylethyl)phenol.

Molecular Properties

Compound Name2,4,6-trichloro-3-(2-phenylethyl)phenol
PubChem CID3013330
Molecular FormulaC14H11Cl3O
Molecular Weight301.60 g/mol
Exact Mass299.99
IUPAC Name2,4,6-trichloro-3-(2-phenylethyl)phenol
SMILESOc1c(Cl)cc(Cl)c(CCc2ccccc2)c1Cl
InChIInChI=1S/C14H11Cl3O/c15-11-8-12(16)14(18)13(17)10(11)7-6-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2
InChIKeyNBHKKIREHHFVBH-UHFFFAOYSA-N
XLogP5.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-3-(2-phenylethyl)phenol?
The IUPAC name of 2,4,6-trichloro-3-(2-phenylethyl)phenol (CID 3013330) is 2,4,6-trichloro-3-(2-phenylethyl)phenol.
What is the SMILES notation for 2,4,6-trichloro-3-(2-phenylethyl)phenol?
The canonical SMILES for 2,4,6-trichloro-3-(2-phenylethyl)phenol is Oc1c(Cl)cc(Cl)c(CCc2ccccc2)c1Cl.
What is the InChIKey of 2,4,6-trichloro-3-(2-phenylethyl)phenol?
The InChIKey is NBHKKIREHHFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3O/c15-11-8-12(16)14(18)13(17)10(11)7-6-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2.
What are the key properties of 2,4,6-trichloro-3-(2-phenylethyl)phenol?
2,4,6-trichloro-3-(2-phenylethyl)phenol has a molecular weight of 301.60 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-3-(2-phenylethyl)phenol is sourced from PubChem (CID 3013330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).