2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene

C16H16ClFO — CID 103041744

IUPAC2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene
SMILESCC(C)c1ccccc1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFO/c1-11(2)13-5-3-4-6-16(13)19-10-12-7-8-15(18)14(17)9-12/h3-9,11H,10H2,1-2H3
InChIKeyAQCGFJBBWAFYDL-UHFFFAOYSA-N
MW278.75 g/mol
LogP5.18
Rot. Bonds4

About 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene

2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene (PubChem CID 103041744) has the molecular formula C16H16ClFO and a molecular weight of 278.75 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene
PubChem CID103041744
Molecular FormulaC16H16ClFO
Molecular Weight278.75 g/mol
Exact Mass278.09
IUPAC Name2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene
SMILESCC(C)c1ccccc1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFO/c1-11(2)13-5-3-4-6-16(13)19-10-12-7-8-15(18)14(17)9-12/h3-9,11H,10H2,1-2H3
InChIKeyAQCGFJBBWAFYDL-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.75
LogP ≤ 55.18
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-4-[(2-propan-2-ylphenoxy)methyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene (CID 103041744) is 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene is CC(C)c1ccccc1OCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene?
The InChIKey is AQCGFJBBWAFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO/c1-11(2)13-5-3-4-6-16(13)19-10-12-7-8-15(18)14(17)9-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene?
2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene has a molecular weight of 278.75 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[(2-propan-2-ylphenoxy)methyl]benzene is sourced from PubChem (CID 103041744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).