[3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid

C12H9F5N2O3 — CID 68982889

IUPAC[3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid
SMILESC=C(CNC(=O)O)C(F)(F)C(=O)c1cccnc1C(F)(F)F
InChIInChI=1S/C12H9F5N2O3/c1-6(5-19-10(21)22)11(13,14)9(20)7-3-2-4-18-8(7)12(15,16)17/h2-4,19H,1,5H2,(H,21,22)
InChIKeyUEBCRUKQPDMKGB-UHFFFAOYSA-N
MW324.21 g/mol
LogP2.74
Rot. Bonds5

About [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid

[3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid (PubChem CID 68982889) has the molecular formula C12H9F5N2O3 and a molecular weight of 324.21 g/mol. Its IUPAC name is [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid.

Molecular Properties

Compound Name[3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid
PubChem CID68982889
Molecular FormulaC12H9F5N2O3
Molecular Weight324.21 g/mol
Exact Mass324.05
IUPAC Name[3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid
SMILESC=C(CNC(=O)O)C(F)(F)C(=O)c1cccnc1C(F)(F)F
InChIInChI=1S/C12H9F5N2O3/c1-6(5-19-10(21)22)11(13,14)9(20)7-3-2-4-18-8(7)12(15,16)17/h2-4,19H,1,5H2,(H,21,22)
InChIKeyUEBCRUKQPDMKGB-UHFFFAOYSA-N
XLogP2.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid?
The IUPAC name of [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid (CID 68982889) is [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid.
What is the SMILES notation for [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid?
The canonical SMILES for [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid is C=C(CNC(=O)O)C(F)(F)C(=O)c1cccnc1C(F)(F)F.
What is the InChIKey of [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid?
The InChIKey is UEBCRUKQPDMKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2O3/c1-6(5-19-10(21)22)11(13,14)9(20)7-3-2-4-18-8(7)12(15,16)17/h2-4,19H,1,5H2,(H,21,22).
What are the key properties of [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid?
[3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid has a molecular weight of 324.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-methylidene-4-oxo-4-[2-(trifluoromethyl)-3-pyridinyl]butyl]carbamic acid is sourced from PubChem (CID 68982889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).