3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid

C21H17F7O3 — CID 10138779

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H17F7O3/c22-15-3-1-12(2-4-15)18-16(19(29)30)5-6-17(18)31-10-11-7-13(20(23,24)25)9-14(8-11)21(26,27)28/h1-4,7-9,16-18H,5-6,10H2,(H,29,30)
InChIKeyYRILEJDGNZQZFZ-UHFFFAOYSA-N
MW450.35 g/mol
LogP6.03
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid (PubChem CID 10138779) has the molecular formula C21H17F7O3 and a molecular weight of 450.35 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
PubChem CID10138779
Molecular FormulaC21H17F7O3
Molecular Weight450.35 g/mol
Exact Mass450.11
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H17F7O3/c22-15-3-1-12(2-4-15)18-16(19(29)30)5-6-17(18)31-10-11-7-13(20(23,24)25)9-14(8-11)21(26,27)28/h1-4,7-9,16-18H,5-6,10H2,(H,29,30)
InChIKeyYRILEJDGNZQZFZ-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid (CID 10138779) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?
The InChIKey is YRILEJDGNZQZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7O3/c22-15-3-1-12(2-4-15)18-16(19(29)30)5-6-17(18)31-10-11-7-13(20(23,24)25)9-14(8-11)21(26,27)28/h1-4,7-9,16-18H,5-6,10H2,(H,29,30).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid has a molecular weight of 450.35 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 10138779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).