2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

C13H16F2N2O3 — CID 106296686

IUPAC2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESNc1cc(F)c(F)cc1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H16F2N2O3/c14-9-5-8(11(16)6-10(9)15)12(19)17-13(7-18)1-3-20-4-2-13/h5-6,18H,1-4,7,16H2,(H,17,19)
InChIKeyMPWOWKSFYIIFKT-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.82
Rot. Bonds3

About 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (PubChem CID 106296686) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
PubChem CID106296686
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESNc1cc(F)c(F)cc1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H16F2N2O3/c14-9-5-8(11(16)6-10(9)15)12(19)17-13(7-18)1-3-20-4-2-13/h5-6,18H,1-4,7,16H2,(H,17,19)
InChIKeyMPWOWKSFYIIFKT-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-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296663
2-amino-4,5-difluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527087
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371
2-chloro-4,5-difluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 113337541
5-amino-2,4-difluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62523774
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310
3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 106297385

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The IUPAC name of 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (CID 106296686) is 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.
What is the SMILES notation for 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The canonical SMILES for 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is Nc1cc(F)c(F)cc1C(=O)NC1(CO)CCOCC1.
What is the InChIKey of 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The InChIKey is MPWOWKSFYIIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-9-5-8(11(16)6-10(9)15)12(19)17-13(7-18)1-3-20-4-2-13/h5-6,18H,1-4,7,16H2,(H,17,19).
What are the key properties of 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]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 2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 106296686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).