1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene

C16H22F4O — CID 143474899

IUPAC1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCCCCC(CCC)c1ccc(F)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H22F4O/c1-3-5-7-12(6-4-2)13-8-9-14(17)15(10-13)21-11-16(18,19)20/h8-10,12H,3-7,11H2,1-2H3
InChIKeyCVYRIKMIZYKYJN-UHFFFAOYSA-N
MW306.34 g/mol
LogP5.84
Rot. Bonds8

About 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene

1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 143474899) has the molecular formula C16H22F4O and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID143474899
Molecular FormulaC16H22F4O
Molecular Weight306.34 g/mol
Exact Mass306.16
IUPAC Name1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCCCCC(CCC)c1ccc(F)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H22F4O/c1-3-5-7-12(6-4-2)13-8-9-14(17)15(10-13)21-11-16(18,19)20/h8-10,12H,3-7,11H2,1-2H3
InChIKeyCVYRIKMIZYKYJN-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.34
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene (CID 143474899) is 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene is CCCCC(CCC)c1ccc(F)c(OCC(F)(F)F)c1.
What is the InChIKey of 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is CVYRIKMIZYKYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O/c1-3-5-7-12(6-4-2)13-8-9-14(17)15(10-13)21-11-16(18,19)20/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene?
1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 306.34 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-octan-4-yl-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 143474899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).