2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid

C16H18ClF3O4 — CID 68680480

IUPAC2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid
SMILESCCOC(CC1(c2cccc(Cl)c2OC)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H18ClF3O4/c1-3-24-15(13(21)22,16(18,19)20)9-14(7-8-14)10-5-4-6-11(17)12(10)23-2/h4-6H,3,7-9H2,1-2H3,(H,21,22)
InChIKeyABKRMILFTRFCPQ-UHFFFAOYSA-N
MW366.76 g/mol
LogP4.19
Rot. Bonds7

About 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid

2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid (PubChem CID 68680480) has the molecular formula C16H18ClF3O4 and a molecular weight of 366.76 g/mol. Its IUPAC name is 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid
PubChem CID68680480
Molecular FormulaC16H18ClF3O4
Molecular Weight366.76 g/mol
Exact Mass366.08
IUPAC Name2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid
SMILESCCOC(CC1(c2cccc(Cl)c2OC)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H18ClF3O4/c1-3-24-15(13(21)22,16(18,19)20)9-14(7-8-14)10-5-4-6-11(17)12(10)23-2/h4-6H,3,7-9H2,1-2H3,(H,21,22)
InChIKeyABKRMILFTRFCPQ-UHFFFAOYSA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid (CID 68680480) is 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid is CCOC(CC1(c2cccc(Cl)c2OC)CC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid?
The InChIKey is ABKRMILFTRFCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3O4/c1-3-24-15(13(21)22,16(18,19)20)9-14(7-8-14)10-5-4-6-11(17)12(10)23-2/h4-6H,3,7-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid?
2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid has a molecular weight of 366.76 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-2-ethoxy-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 68680480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).