3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate

C16H18F3O3- — CID 170686014

IUPAC3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CCCC1
InChIInChI=1S/C16H19F3O3/c1-10(2)15(7-3-4-8-15)22-13-9-11(14(20)21)5-6-12(13)16(17,18)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/p-1
InChIKeyIIFNDJFUSPVXBJ-UHFFFAOYSA-M
MW315.31 g/mol
LogP3.42
Rot. Bonds4

About 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate

3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate (PubChem CID 170686014) has the molecular formula C16H18F3O3- and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
PubChem CID170686014
Molecular FormulaC16H18F3O3-
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Name3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CCCC1
InChIInChI=1S/C16H19F3O3/c1-10(2)15(7-3-4-8-15)22-13-9-11(14(20)21)5-6-12(13)16(17,18)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/p-1
InChIKeyIIFNDJFUSPVXBJ-UHFFFAOYSA-M
XLogP3.42
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate (CID 170686014) is 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate is CC(C)C1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CCCC1.
What is the InChIKey of 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
The InChIKey is IIFNDJFUSPVXBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19F3O3/c1-10(2)15(7-3-4-8-15)22-13-9-11(14(20)21)5-6-12(13)16(17,18)19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate?
3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate has a molecular weight of 315.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).