3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid

C11H11F2NO2 — CID 63184944

IUPAC3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid
SMILESCC1CC1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H11F2NO2/c1-5-2-9(5)14-10-7(12)3-6(11(15)16)4-8(10)13/h3-5,9,14H,2H2,1H3,(H,15,16)
InChIKeyQDLGKYPTVJVJSR-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.48
Rot. Bonds3

About 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid

3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid (PubChem CID 63184944) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid
PubChem CID63184944
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid
SMILESCC1CC1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H11F2NO2/c1-5-2-9(5)14-10-7(12)3-6(11(15)16)4-8(10)13/h3-5,9,14H,2H2,1H3,(H,15,16)
InChIKeyQDLGKYPTVJVJSR-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid (CID 63184944) is 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid is CC1CC1Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid?
The InChIKey is QDLGKYPTVJVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-5-2-9(5)14-10-7(12)3-6(11(15)16)4-8(10)13/h3-5,9,14H,2H2,1H3,(H,15,16).
What are the key properties of 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid?
3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid has a molecular weight of 227.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid is sourced from PubChem (CID 63184944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).