2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene

C17H18ClFO — CID 957479

IUPAC2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene
SMILESCC(C)(C)c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H18ClFO/c1-17(2,3)12-7-9-13(10-8-12)20-11-14-15(18)5-4-6-16(14)19/h4-10H,11H2,1-3H3
InChIKeyAZRYAFNVMUVRHH-UHFFFAOYSA-N
MW292.78 g/mol
LogP5.36
Rot. Bonds3

About 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene

2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene (PubChem CID 957479) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene
PubChem CID957479
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene
SMILESCC(C)(C)c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H18ClFO/c1-17(2,3)12-7-9-13(10-8-12)20-11-14-15(18)5-4-6-16(14)19/h4-10H,11H2,1-3H3
InChIKeyAZRYAFNVMUVRHH-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.78
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene (CID 957479) is 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene is CC(C)(C)c1ccc(OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
The InChIKey is AZRYAFNVMUVRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-17(2,3)12-7-9-13(10-8-12)20-11-14-15(18)5-4-6-16(14)19/h4-10H,11H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene has a molecular weight of 292.78 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 957479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).