3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide

C13H16F2N2O3 — CID 106099123

IUPAC3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
SMILESCC1OCCC1(O)CNC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C13H16F2N2O3/c1-7-13(19,4-5-20-7)6-17-12(18)10-8(14)2-3-9(16)11(10)15/h2-3,7,19H,4-6,16H2,1H3,(H,17,18)
InChIKeyTWRRXHRBQVTGTM-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.82
Rot. Bonds3

About 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide

3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide (PubChem CID 106099123) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
PubChem CID106099123
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
SMILESCC1OCCC1(O)CNC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C13H16F2N2O3/c1-7-13(19,4-5-20-7)6-17-12(18)10-8(14)2-3-9(16)11(10)15/h2-3,7,19H,4-6,16H2,1H3,(H,17,18)
InChIKeyTWRRXHRBQVTGTM-UHFFFAOYSA-N
XLogP0.82
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 106099116
3-amino-2,6-difluoro-N-[(1-methylcyclopropyl)methyl]benzamide
CID 114098972
3,5-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107302216
4-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzene-1,4-dicarboxamide
CID 107302150
3-amino-2,6-difluoro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 79758963
4-amino-2-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 106099080
2-chloro-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107301456
2-(4-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107301998
2-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 106099096
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzamide
CID 107302098
3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methoxybenzamide
CID 107301628
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methoxybenzamide
CID 107301442

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide?
The IUPAC name of 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide (CID 106099123) is 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide?
The canonical SMILES for 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide is CC1OCCC1(O)CNC(=O)c1c(F)ccc(N)c1F.
What is the InChIKey of 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide?
The InChIKey is TWRRXHRBQVTGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7-13(19,4-5-20-7)6-17-12(18)10-8(14)2-3-9(16)11(10)15/h2-3,7,19H,4-6,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide?
3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide has a molecular weight of 286.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 106099123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).