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

C13H14ClFN2O — CID 81460936

IUPACN-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cccc(F)c2Cl)o1
InChIInChI=1S/C13H14ClFN2O/c1-2-6-16-8-12-17-7-11(18-12)9-4-3-5-10(15)13(9)14/h3-5,7,16H,2,6,8H2,1H3
InChIKeySCEWSZWROFNWIS-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.63
Rot. Bonds5

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

N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (PubChem CID 81460936) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
PubChem CID81460936
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC NameN-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cccc(F)c2Cl)o1
InChIInChI=1S/C13H14ClFN2O/c1-2-6-16-8-12-17-7-11(18-12)9-4-3-5-10(15)13(9)14/h3-5,7,16H,2,6,8H2,1H3
InChIKeySCEWSZWROFNWIS-UHFFFAOYSA-N
XLogP3.63
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 81461014
N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 81461243
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-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81461380
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 82773781
5-(2-chloro-3-fluorophenyl)-2-(chloromethyl)-1,3-oxazole
CID 81461787
N-[[5-(2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184233
N-[2-[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]ethyl]-2-methylpropan-1-amine
CID 81461939
N-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65179221
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride
CID 3049285
N-[[5-(4-fluoro-2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 113400409

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (CID 81460936) is N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2cccc(F)c2Cl)o1.
What is the InChIKey of N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The InChIKey is SCEWSZWROFNWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c1-2-6-16-8-12-17-7-11(18-12)9-4-3-5-10(15)13(9)14/h3-5,7,16H,2,6,8H2,1H3.
What are the key properties of N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine has a molecular weight of 268.72 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 81460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).