1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid

C11H10ClF2NO2 — CID 169249689

IUPAC1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC(F)(F)C2)ncc1Cl
InChIInChI=1S/C11H10ClF2NO2/c1-6-2-8(15-3-7(6)12)10(9(16)17)4-11(13,14)5-10/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyWXZBMQYPYUCUHD-UHFFFAOYSA-N
MW261.65 g/mol
LogP2.79
Rot. Bonds2

About 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid

1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 169249689) has the molecular formula C11H10ClF2NO2 and a molecular weight of 261.65 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID169249689
Molecular FormulaC11H10ClF2NO2
Molecular Weight261.65 g/mol
Exact Mass261.04
IUPAC Name1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CC(F)(F)C2)ncc1Cl
InChIInChI=1S/C11H10ClF2NO2/c1-6-2-8(15-3-7(6)12)10(9(16)17)4-11(13,14)5-10/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyWXZBMQYPYUCUHD-UHFFFAOYSA-N
XLogP2.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid (CID 169249689) is 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CC(F)(F)C2)ncc1Cl.
What is the InChIKey of 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is WXZBMQYPYUCUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO2/c1-6-2-8(15-3-7(6)12)10(9(16)17)4-11(13,14)5-10/h2-3H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid?
1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 261.65 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-2-pyridinyl)-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 169249689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).