N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine

C13H13ClF2N2O — CID 82773781

IUPACN-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cc(F)c(Cl)cc2F)o1
InChIInChI=1S/C13H13ClF2N2O/c1-2-3-17-7-13-18-6-12(19-13)8-4-11(16)9(14)5-10(8)15/h4-6,17H,2-3,7H2,1H3
InChIKeyDBWLLEQPOBEJOE-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.77
Rot. Bonds5

About N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine

N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (PubChem CID 82773781) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
PubChem CID82773781
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC NameN-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cc(F)c(Cl)cc2F)o1
InChIInChI=1S/C13H13ClF2N2O/c1-2-3-17-7-13-18-6-12(19-13)8-4-11(16)9(14)5-10(8)15/h4-6,17H,2-3,7H2,1H3
InChIKeyDBWLLEQPOBEJOE-UHFFFAOYSA-N
XLogP3.77
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 82773672
N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81460936
N-[[5-(3,4-dichlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184232
N-[[5-(4-fluoro-2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 113400409
N-[[5-(2-fluoro-3-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81478338
N-[[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65183984
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride
CID 3049285
N-[[5-(4-methylthiophen-3-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 79807638
N-[[5-(2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184233
N-[[5-(3-ethyl-1-methylpyrazol-4-yl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 102811471
N-[[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 114018757
N-[[5-(5-chloro-2-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 65181816

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (CID 82773781) is N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2cc(F)c(Cl)cc2F)o1.
What is the InChIKey of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The InChIKey is DBWLLEQPOBEJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c1-2-3-17-7-13-18-6-12(19-13)8-4-11(16)9(14)5-10(8)15/h4-6,17H,2-3,7H2,1H3.
What are the key properties of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine has a molecular weight of 286.71 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82773781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).