2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane

C15H16ClFO — CID 176946301

IUPAC2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane
SMILESCC.Cc1ccc(Oc2cccc(F)c2Cl)cc1
InChIInChI=1S/C13H10ClFO.C2H6/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(15)13(12)14;1-2/h2-8H,1H3;1-2H3
InChIKeyBVNSTRIIBQDPTN-UHFFFAOYSA-N
MW266.74 g/mol
LogP5.61
Rot. Bonds2

About 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane

2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane (PubChem CID 176946301) has the molecular formula C15H16ClFO and a molecular weight of 266.74 g/mol. Its IUPAC name is 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane.

Molecular Properties

Compound Name2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane
PubChem CID176946301
Molecular FormulaC15H16ClFO
Molecular Weight266.74 g/mol
Exact Mass266.09
IUPAC Name2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane
SMILESCC.Cc1ccc(Oc2cccc(F)c2Cl)cc1
InChIInChI=1S/C13H10ClFO.C2H6/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(15)13(12)14;1-2/h2-8H,1H3;1-2H3
InChIKeyBVNSTRIIBQDPTN-UHFFFAOYSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.74
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane?
The IUPAC name of 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane (CID 176946301) is 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane.
What is the SMILES notation for 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane?
The canonical SMILES for 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane is CC.Cc1ccc(Oc2cccc(F)c2Cl)cc1.
What is the InChIKey of 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane?
The InChIKey is BVNSTRIIBQDPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO.C2H6/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(15)13(12)14;1-2/h2-8H,1H3;1-2H3.
What are the key properties of 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane?
2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane has a molecular weight of 266.74 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-3-(4-methylphenoxy)benzene;ethane is sourced from PubChem (CID 176946301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).