2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene

C16H14ClF3O — CID 163899955

IUPAC2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
SMILESCC(C)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H14ClF3O/c1-10(2)14-7-6-13(9-15(14)17)21-12-5-3-4-11(8-12)16(18,19)20/h3-10H,1-2H3
InChIKeyQIYDOXIPTPFJEO-UHFFFAOYSA-N
MW314.73 g/mol
LogP6.27
Rot. Bonds3

About 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene

2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene (PubChem CID 163899955) has the molecular formula C16H14ClF3O and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
PubChem CID163899955
Molecular FormulaC16H14ClF3O
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
SMILESCC(C)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H14ClF3O/c1-10(2)14-7-6-13(9-15(14)17)21-12-5-3-4-11(8-12)16(18,19)20/h3-10H,1-2H3
InChIKeyQIYDOXIPTPFJEO-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.73
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene (CID 163899955) is 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene is CC(C)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is QIYDOXIPTPFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3O/c1-10(2)14-7-6-13(9-15(14)17)21-12-5-3-4-11(8-12)16(18,19)20/h3-10H,1-2H3.
What are the key properties of 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene?
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 314.73 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 163899955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).