3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid

C11H9ClF3NO2 — CID 110208587

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H9ClF3NO2/c12-8-3-7(11(13,14)15)4-16-9(8)5-1-6(2-5)10(17)18/h3-6H,1-2H2,(H,17,18)
InChIKeyUPBCPVJXAZLFAT-UHFFFAOYSA-N
MW279.64 g/mol
LogP3.33
Rot. Bonds2

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid (PubChem CID 110208587) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.64 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid
PubChem CID110208587
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.64 g/mol
Exact Mass279.03
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H9ClF3NO2/c12-8-3-7(11(13,14)15)4-16-9(8)5-1-6(2-5)10(17)18/h3-6H,1-2H2,(H,17,18)
InChIKeyUPBCPVJXAZLFAT-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.64
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 166452050
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
(2R)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylic acid
CID 97169297
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]acetic acid
CID 54945709
5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione
CID 78235435
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate
CID 110208778
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 170716685

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid (CID 110208587) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid?
The InChIKey is UPBCPVJXAZLFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c12-8-3-7(11(13,14)15)4-16-9(8)5-1-6(2-5)10(17)18/h3-6H,1-2H2,(H,17,18).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid has a molecular weight of 279.64 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 110208587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).