3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol

C12H16BrFN2O2 — CID 106099664

IUPAC3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1cc(F)c(Br)cc1N
InChIInChI=1S/C12H16BrFN2O2/c1-7-12(17,2-3-18-7)6-16-11-5-9(14)8(13)4-10(11)15/h4-5,7,16-17H,2-3,6,15H2,1H3
InChIKeyKAWVECYUFQONFS-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.12
Rot. Bonds3

About 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol

3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol (PubChem CID 106099664) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol
PubChem CID106099664
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1cc(F)c(Br)cc1N
InChIInChI=1S/C12H16BrFN2O2/c1-7-12(17,2-3-18-7)6-16-11-5-9(14)8(13)4-10(11)15/h4-5,7,16-17H,2-3,6,15H2,1H3
InChIKeyKAWVECYUFQONFS-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

3-[(2-amino-4,5-difluoroanilino)methyl]-2-methyloxolan-3-ol
CID 112751875
3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol
CID 114143311
3-[(2-aminoanilino)methyl]-2-methyloxolan-3-ol
CID 106099631
5-amino-2-bromo-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099376
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 106099373
3-[[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106099606
1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 116736031
3-[[(3-amino-4-pyridinyl)amino]methyl]-2-methyloxolan-3-ol
CID 106099560
3-[[(8-amino-3-methylisoquinolin-5-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106099688
3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]-2-methyloxolan-3-ol
CID 114143335
3-[[(5-amino-7-fluoroquinolin-8-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106099576
5-amino-2-chloro-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099356

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol (CID 106099664) is 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol is CC1OCCC1(O)CNc1cc(F)c(Br)cc1N.
What is the InChIKey of 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol?
The InChIKey is KAWVECYUFQONFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-7-12(17,2-3-18-7)6-16-11-5-9(14)8(13)4-10(11)15/h4-5,7,16-17H,2-3,6,15H2,1H3.
What are the key properties of 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol?
3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol 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 3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106099664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).