4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene

C17H23F3O2 — CID 170539185

IUPAC4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene
SMILESCCC(C)c1ccc(OC(F)(F)F)c(OC2(C)CCCC2)c1
InChIInChI=1S/C17H23F3O2/c1-4-12(2)13-7-8-14(22-17(18,19)20)15(11-13)21-16(3)9-5-6-10-16/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyNIYNUHSDGAAKQK-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.81
Rot. Bonds5

About 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene

4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene (PubChem CID 170539185) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene
PubChem CID170539185
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene
SMILESCCC(C)c1ccc(OC(F)(F)F)c(OC2(C)CCCC2)c1
InChIInChI=1S/C17H23F3O2/c1-4-12(2)13-7-8-14(22-17(18,19)20)15(11-13)21-16(3)9-5-6-10-16/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyNIYNUHSDGAAKQK-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene (CID 170539185) is 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene is CCC(C)c1ccc(OC(F)(F)F)c(OC2(C)CCCC2)c1.
What is the InChIKey of 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene?
The InChIKey is NIYNUHSDGAAKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-4-12(2)13-7-8-14(22-17(18,19)20)15(11-13)21-16(3)9-5-6-10-16/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene?
4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene has a molecular weight of 316.36 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(1-methylcyclopentyl)oxy-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 170539185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).