cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

C20H19F3O4 — CID 130386955

IUPACcis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1cc(F)c(F)c(-c2ccc(OC[C@@H]3C[C@H]3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H19F3O4/c1-10(2)27-13-7-14(19(23)17(22)8-13)11-3-4-18(16(21)6-11)26-9-12-5-15(12)20(24)25/h3-4,6-8,10,12,15H,5,9H2,1-2H3,(H,24,25)/t12-,15+/m0/s1
InChIKeyGQIMVNAQHTXADO-SWLSCSKDSA-N
MW380.36 g/mol
LogP4.66
Rot. Bonds7

About cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 130386955) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID130386955
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Namecis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1cc(F)c(F)c(-c2ccc(OC[C@@H]3C[C@H]3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H19F3O4/c1-10(2)27-13-7-14(19(23)17(22)8-13)11-3-4-18(16(21)6-11)26-9-12-5-15(12)20(24)25/h3-4,6-8,10,12,15H,5,9H2,1-2H3,(H,24,25)/t12-,15+/m0/s1
InChIKeyGQIMVNAQHTXADO-SWLSCSKDSA-N
XLogP4.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (CID 130386955) is cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is CC(C)Oc1cc(F)c(F)c(-c2ccc(OC[C@@H]3C[C@H]3C(=O)O)c(F)c2)c1.
What is the InChIKey of cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GQIMVNAQHTXADO-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-10(2)27-13-7-14(19(23)17(22)8-13)11-3-4-18(16(21)6-11)26-9-12-5-15(12)20(24)25/h3-4,6-8,10,12,15H,5,9H2,1-2H3,(H,24,25)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 380.36 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).