N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine

C11H12ClFN2O2 — CID 82720961

IUPACN-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C11H12ClFN2O2/c1-16-3-2-14-6-11-15-9-4-7(12)8(13)5-10(9)17-11/h4-5,14H,2-3,6H2,1H3
InChIKeyBNSSQEBMXIATQR-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.36
Rot. Bonds5

About N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine

N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine (PubChem CID 82720961) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine
PubChem CID82720961
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC NameN-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc2cc(Cl)c(F)cc2o1
InChIInChI=1S/C11H12ClFN2O2/c1-16-3-2-14-6-11-15-9-4-7(12)8(13)5-10(9)17-11/h4-5,14H,2-3,6H2,1H3
InChIKeyBNSSQEBMXIATQR-UHFFFAOYSA-N
XLogP2.36
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine
CID 81432937
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methoxypropan-1-amine
CID 82720450
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4-methoxybutan-1-amine
CID 82719839
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine
CID 82720461
N-(5-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968952
N-[[5-(2,4-dichloro-5-fluorophenyl)-1,2-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65237377
N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757774
5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106962501
1-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]cyclohexan-1-amine
CID 82720037
N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757605
N-(3-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968508
N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966991

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine (CID 82720961) is N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine is COCCNCc1nc2cc(Cl)c(F)cc2o1.
What is the InChIKey of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine?
The InChIKey is BNSSQEBMXIATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c1-16-3-2-14-6-11-15-9-4-7(12)8(13)5-10(9)17-11/h4-5,14H,2-3,6H2,1H3.
What are the key properties of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine?
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine has a molecular weight of 258.68 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 82720961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).