[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol

C12H16BrFN2O2 — CID 106296889

IUPAC[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol
SMILESNc1cc(Br)c(F)cc1NC1(CO)CCOCC1
InChIInChI=1S/C12H16BrFN2O2/c13-8-5-10(15)11(6-9(8)14)16-12(7-17)1-3-18-4-2-12/h5-6,16-17H,1-4,7,15H2
InChIKeyHDFFLNUYIARUAE-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.12
Rot. Bonds3

About [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol

[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol (PubChem CID 106296889) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol
PubChem CID106296889
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol
SMILESNc1cc(Br)c(F)cc1NC1(CO)CCOCC1
InChIInChI=1S/C12H16BrFN2O2/c13-8-5-10(15)11(6-9(8)14)16-12(7-17)1-3-18-4-2-12/h5-6,16-17H,1-4,7,15H2
InChIKeyHDFFLNUYIARUAE-UHFFFAOYSA-N
XLogP2.12
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.12
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

[4-(2-amino-5-chloro-4-fluoroanilino)oxan-4-yl]methanol
CID 114169985
[4-(2-amino-4-fluoroanilino)oxan-4-yl]methanol
CID 106296789
[4-(2-aminoanilino)oxan-4-yl]methanol
CID 106296850
[1-(2-amino-4-chloro-5-fluoroanilino)cyclopentyl]methanol
CID 66076669
[1-(2-amino-5-fluoro-4-iodoanilino)cyclopentyl]methanol
CID 66100703
[4-[(5-amino-1H-indazol-6-yl)amino]oxan-4-yl]methanol
CID 106296931
5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296663
4-bromo-5-fluoro-1-N-(1-methylcyclopentyl)benzene-1,2-diamine
CID 66109733
4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine
CID 66110738
3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 114170315
3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol
CID 106099664
2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296686

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol?
The IUPAC name of [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol (CID 106296889) is [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol.
What is the SMILES notation for [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol?
The canonical SMILES for [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol is Nc1cc(Br)c(F)cc1NC1(CO)CCOCC1.
What is the InChIKey of [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol?
The InChIKey is HDFFLNUYIARUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c13-8-5-10(15)11(6-9(8)14)16-12(7-17)1-3-18-4-2-12/h5-6,16-17H,1-4,7,15H2.
What are the key properties of [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol?
[4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol has a molecular weight of 319.17 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-4-bromo-5-fluoroanilino)oxan-4-yl]methanol is sourced from PubChem (CID 106296889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).