2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene

C16H15BrClFO — CID 102616185

IUPAC2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene
SMILESCC(C)c1cc(Br)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C16H15BrClFO/c1-10(2)14-8-12(17)3-6-16(14)20-9-11-7-13(19)4-5-15(11)18/h3-8,10H,9H2,1-2H3
InChIKeyQGMCYDTYGDPMLR-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.94
Rot. Bonds4

About 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene

2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene (PubChem CID 102616185) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene
PubChem CID102616185
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene
SMILESCC(C)c1cc(Br)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C16H15BrClFO/c1-10(2)14-8-12(17)3-6-16(14)20-9-11-7-13(19)4-5-15(11)18/h3-8,10H,9H2,1-2H3
InChIKeyQGMCYDTYGDPMLR-UHFFFAOYSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene?
The IUPAC name of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene (CID 102616185) is 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene is CC(C)c1cc(Br)ccc1OCc1cc(F)ccc1Cl.
What is the InChIKey of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene?
The InChIKey is QGMCYDTYGDPMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-10(2)14-8-12(17)3-6-16(14)20-9-11-7-13(19)4-5-15(11)18/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene?
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene has a molecular weight of 357.65 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102616185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).