5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

C13H16BrFN2O3 — CID 106296663

IUPAC5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESNc1cc(C(=O)NC2(CO)CCOCC2)c(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3/c14-9-6-10(15)11(16)5-8(9)12(19)17-13(7-18)1-3-20-4-2-13/h5-6,18H,1-4,7,16H2,(H,17,19)
InChIKeyHHBVAXKURITVQY-UHFFFAOYSA-N
MW347.18 g/mol
LogP1.44
Rot. Bonds3

About 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (PubChem CID 106296663) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
PubChem CID106296663
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESNc1cc(C(=O)NC2(CO)CCOCC2)c(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3/c14-9-6-10(15)11(16)5-8(9)12(19)17-13(7-18)1-3-20-4-2-13/h5-6,18H,1-4,7,16H2,(H,17,19)
InChIKeyHHBVAXKURITVQY-UHFFFAOYSA-N
XLogP1.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.44
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

2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296686
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468
3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
5-amino-2,4-difluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62523774
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 113313078
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]furan-3-carboxamide
CID 107091848
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371
[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol
CID 106296889
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The IUPAC name of 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (CID 106296663) is 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.
What is the SMILES notation for 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The canonical SMILES for 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is Nc1cc(C(=O)NC2(CO)CCOCC2)c(Br)cc1F.
What is the InChIKey of 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The InChIKey is HHBVAXKURITVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c14-9-6-10(15)11(16)5-8(9)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 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide has a molecular weight of 347.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 106296663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).