3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid

C13H14F2O4 — CID 90104836

IUPAC3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C13H14F2O4/c14-13(15)19-7-10-4-3-9(12(16)17)5-11(10)18-6-8-1-2-8/h3-5,8,13H,1-2,6-7H2,(H,16,17)
InChIKeyRXHKKXOPKHVQFJ-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.91
Rot. Bonds7

About 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid

3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid (PubChem CID 90104836) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid
PubChem CID90104836
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C13H14F2O4/c14-13(15)19-7-10-4-3-9(12(16)17)5-11(10)18-6-8-1-2-8/h3-5,8,13H,1-2,6-7H2,(H,16,17)
InChIKeyRXHKKXOPKHVQFJ-UHFFFAOYSA-N
XLogP2.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
CID 71315100
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
3-methoxy-4-(piperidin-4-ylmethoxy)benzoic acid
CID 117053439

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid (CID 90104836) is 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid is O=C(O)c1ccc(COC(F)F)c(OCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid?
The InChIKey is RXHKKXOPKHVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c14-13(15)19-7-10-4-3-9(12(16)17)5-11(10)18-6-8-1-2-8/h3-5,8,13H,1-2,6-7H2,(H,16,17).
What are the key properties of 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid?
3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid has a molecular weight of 272.25 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid is sourced from PubChem (CID 90104836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).