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

C17H18ClFO — CID 64763496

IUPAC2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene
SMILESCC(C)(C)c1ccccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFO/c1-17(2,3)13-7-4-5-10-16(13)20-11-12-14(18)8-6-9-15(12)19/h4-10H,11H2,1-3H3
InChIKeyXRUMRVCBEFVFET-UHFFFAOYSA-N
MW292.78 g/mol
LogP5.36
Rot. Bonds3

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

2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene (PubChem CID 64763496) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene
PubChem CID64763496
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene
SMILESCC(C)(C)c1ccccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFO/c1-17(2,3)13-7-4-5-10-16(13)20-11-12-14(18)8-6-9-15(12)19/h4-10H,11H2,1-3H3
InChIKeyXRUMRVCBEFVFET-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-[(2-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-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene (CID 64763496) is 2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene is CC(C)(C)c1ccccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
The InChIKey is XRUMRVCBEFVFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-17(2,3)13-7-4-5-10-16(13)20-11-12-14(18)8-6-9-15(12)19/h4-10H,11H2,1-3H3.
What are the key properties of 2-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene?
2-[(2-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-[(2-tert-butylphenoxy)methyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 64763496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).