3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide

C12H14F2N2O2 — CID 107121435

IUPAC3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(F)cc(N)c2F)CCOC1
InChIInChI=1S/C12H14F2N2O2/c1-12(2-3-18-6-12)16-11(17)8-4-7(13)5-9(15)10(8)14/h4-5H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyHNMBCDQUTUWLBA-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.46
Rot. Bonds2

About 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide

3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide (PubChem CID 107121435) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide
PubChem CID107121435
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(F)cc(N)c2F)CCOC1
InChIInChI=1S/C12H14F2N2O2/c1-12(2-3-18-6-12)16-11(17)8-4-7(13)5-9(15)10(8)14/h4-5H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyHNMBCDQUTUWLBA-UHFFFAOYSA-N
XLogP1.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide?
The IUPAC name of 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide (CID 107121435) is 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide.
What is the SMILES notation for 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide?
The canonical SMILES for 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide is CC1(NC(=O)c2cc(F)cc(N)c2F)CCOC1.
What is the InChIKey of 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide?
The InChIKey is HNMBCDQUTUWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-12(2-3-18-6-12)16-11(17)8-4-7(13)5-9(15)10(8)14/h4-5H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide?
3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide has a molecular weight of 256.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-difluoro-N-(3-methyloxolan-3-yl)benzamide is sourced from PubChem (CID 107121435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).