3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide

C12H13ClFN5O — CID 63681109

IUPAC3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1cc(-n2cnnn2)ccc1F
InChIInChI=1S/C12H13ClFN5O/c1-12(2,6-13)11(20)16-10-5-8(3-4-9(10)14)19-7-15-17-18-19/h3-5,7H,6H2,1-2H3,(H,16,20)
InChIKeyNPJKZVZCEMWQTB-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.00
Rot. Bonds4

About 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide

3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide (PubChem CID 63681109) has the molecular formula C12H13ClFN5O and a molecular weight of 297.72 g/mol. Its IUPAC name is 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
PubChem CID63681109
Molecular FormulaC12H13ClFN5O
Molecular Weight297.72 g/mol
Exact Mass297.08
IUPAC Name3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1cc(-n2cnnn2)ccc1F
InChIInChI=1S/C12H13ClFN5O/c1-12(2,6-13)11(20)16-10-5-8(3-4-9(10)14)19-7-15-17-18-19/h3-5,7H,6H2,1-2H3,(H,16,20)
InChIKeyNPJKZVZCEMWQTB-UHFFFAOYSA-N
XLogP2.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide (CID 63681109) is 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1cc(-n2cnnn2)ccc1F.
What is the InChIKey of 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is NPJKZVZCEMWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN5O/c1-12(2,6-13)11(20)16-10-5-8(3-4-9(10)14)19-7-15-17-18-19/h3-5,7H,6H2,1-2H3,(H,16,20).
What are the key properties of 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide?
3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 297.72 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 63681109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).