N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine

C13H13Cl2FN2O2 — CID 65237377

IUPACN-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnoc1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2FN2O2/c1-19-3-2-17-6-8-7-18-20-13(8)9-4-12(16)11(15)5-10(9)14/h4-5,7,17H,2-3,6H2,1H3
InChIKeyKQOBZMYKVRHYCT-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.52
Rot. Bonds6

About N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 65237377) has the molecular formula C13H13Cl2FN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID65237377
Molecular FormulaC13H13Cl2FN2O2
Molecular Weight319.16 g/mol
Exact Mass318.03
IUPAC NameN-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnoc1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2FN2O2/c1-19-3-2-17-6-8-7-18-20-13(8)9-4-12(16)11(15)5-10(9)14/h4-5,7,17H,2-3,6H2,1H3
InChIKeyKQOBZMYKVRHYCT-UHFFFAOYSA-N
XLogP3.52
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]-N-methylmethanamine
CID 65239871
N-[[5-(3-bromo-4-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65237332
2-methoxy-N-[(5-pyridin-4-yl-1,2-oxazol-4-yl)methyl]ethanamine
CID 65237710
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine
CID 82720961
N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 65239880
N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757774
N-[[5-(1-benzothiophen-2-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 114911181
N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 82973908
N-[[5-(5-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 82974007
N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79132895
N-[(5-cyclopentyl-1,2-oxazol-4-yl)methyl]-2-methoxyethanamine
CID 65237809
2-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethylamino)propan-2-ol
CID 62774391

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine (CID 65237377) is N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnoc1-c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is KQOBZMYKVRHYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O2/c1-19-3-2-17-6-8-7-18-20-13(8)9-4-12(16)11(15)5-10(9)14/h4-5,7,17H,2-3,6H2,1H3.
What are the key properties of N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 319.16 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65237377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).