2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid

C15H18F2O4 — CID 117484005

IUPAC2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid
SMILESCOc1cc(C(C)(F)F)c(C2(CC(=O)O)CC2)cc1OC
InChIInChI=1S/C15H18F2O4/c1-14(16,17)9-6-11(20-2)12(21-3)7-10(9)15(4-5-15)8-13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyONTZEXOIENRRAE-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.32
Rot. Bonds6

About 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid

2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid (PubChem CID 117484005) has the molecular formula C15H18F2O4 and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid
PubChem CID117484005
Molecular FormulaC15H18F2O4
Molecular Weight300.30 g/mol
Exact Mass300.12
IUPAC Name2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid
SMILESCOc1cc(C(C)(F)F)c(C2(CC(=O)O)CC2)cc1OC
InChIInChI=1S/C15H18F2O4/c1-14(16,17)9-6-11(20-2)12(21-3)7-10(9)15(4-5-15)8-13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyONTZEXOIENRRAE-UHFFFAOYSA-N
XLogP3.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid
CID 117477593
2-[1-[4,5-dimethoxy-2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449949
2-[1-(5-tert-butyl-2-methoxyphenyl)cyclopropyl]acetic acid
CID 117410634
2-[1-(2-hydroxy-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 117344693
2-[1-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117424192
[1-[2-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]cyclopropyl]methanamine
CID 117421894
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]acetic acid
CID 84789631
2-[1-(3-chloro-4,5-dimethoxy-2-methylphenyl)cyclopropyl]acetic acid
CID 117458288
2-[1-[2,4-dimethoxy-5-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449948
2-[1-(2,4-dimethoxy-5-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 117446176
2-[1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117394939

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid (CID 117484005) is 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid is COc1cc(C(C)(F)F)c(C2(CC(=O)O)CC2)cc1OC.
What is the InChIKey of 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid?
The InChIKey is ONTZEXOIENRRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O4/c1-14(16,17)9-6-11(20-2)12(21-3)7-10(9)15(4-5-15)8-13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid?
2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid has a molecular weight of 300.30 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117484005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).