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

C12H11ClF2N2O — CID 82773672

IUPACN-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
SMILESCCNCc1ncc(-c2cc(F)c(Cl)cc2F)o1
InChIInChI=1S/C12H11ClF2N2O/c1-2-16-6-12-17-5-11(18-12)7-3-10(15)8(13)4-9(7)14/h3-5,16H,2,6H2,1H3
InChIKeyHYQYOOZGSLRLJY-UHFFFAOYSA-N
MW272.68 g/mol
LogP3.38
Rot. Bonds4

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

N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine (PubChem CID 82773672) has the molecular formula C12H11ClF2N2O and a molecular weight of 272.68 g/mol. Its IUPAC name is N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
PubChem CID82773672
Molecular FormulaC12H11ClF2N2O
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC NameN-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
SMILESCCNCc1ncc(-c2cc(F)c(Cl)cc2F)o1
InChIInChI=1S/C12H11ClF2N2O/c1-2-16-6-12-17-5-11(18-12)7-3-10(15)8(13)4-9(7)14/h3-5,16H,2,6H2,1H3
InChIKeyHYQYOOZGSLRLJY-UHFFFAOYSA-N
XLogP3.38
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]propan-1-amine
CID 82773781
N-[[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 107994680
N-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65179221
N-[[5-(2,5-dichlorothiophen-3-yl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 107966691
N-[[5-(5-chloro-2-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 65181816
N-[[5-(3-fluoro-4-methylphenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65179112
N-[[5-(2,4,5-trimethoxyphenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65178890
N-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 54516373
N-[[5-(5-chloro-2-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65184050
N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81460936
2-[5-(3-chloro-2-fluorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 81263080
2-[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65183095

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine (CID 82773672) is N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine is CCNCc1ncc(-c2cc(F)c(Cl)cc2F)o1.
What is the InChIKey of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The InChIKey is HYQYOOZGSLRLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O/c1-2-16-6-12-17-5-11(18-12)7-3-10(15)8(13)4-9(7)14/h3-5,16H,2,6H2,1H3.
What are the key properties of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine has a molecular weight of 272.68 g/mol, XLogP of 3.38, 4 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]ethanamine is sourced from PubChem (CID 82773672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).