2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine

C12H10ClFN4O — CID 107496537

IUPAC2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc3cc(F)cc(Cl)c3o2)c1
InChIInChI=1S/C12H10ClFN4O/c13-8-3-7(14)4-9-11(8)19-12(17-9)10-5-18(2-1-15)6-16-10/h3-6H,1-2,15H2
InChIKeyKBIJBIQWWJUOBC-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.44
Rot. Bonds3

About 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine

2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine (PubChem CID 107496537) has the molecular formula C12H10ClFN4O and a molecular weight of 280.69 g/mol. Its IUPAC name is 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
PubChem CID107496537
Molecular FormulaC12H10ClFN4O
Molecular Weight280.69 g/mol
Exact Mass280.05
IUPAC Name2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc3cc(F)cc(Cl)c3o2)c1
InChIInChI=1S/C12H10ClFN4O/c13-8-3-7(14)4-9-11(8)19-12(17-9)10-5-18(2-1-15)6-16-10/h3-6H,1-2,15H2
InChIKeyKBIJBIQWWJUOBC-UHFFFAOYSA-N
XLogP2.44
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
CID 107496526
2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)imidazol-1-yl]ethanamine
CID 107495782
2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496109
2-chloro-6-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 107051419
2-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496326
2-[4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)imidazol-1-yl]ethanamine
CID 107495883
2-[4-(4-methyl-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
CID 107496504
2-[4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496193
2-[4-(5-chloro-1-methylbenzimidazol-2-yl)imidazol-1-yl]ethanamine
CID 107495792
5-[1-(2-aminoethyl)imidazol-4-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 107496445
[1-(2-aminoethyl)imidazol-4-yl]-(7-chloro-1-benzofuran-2-yl)methanone
CID 107501425
2-[4-(7-chloro-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine
CID 107495958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
The IUPAC name of 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine (CID 107496537) is 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine is NCCn1cnc(-c2nc3cc(F)cc(Cl)c3o2)c1.
What is the InChIKey of 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
The InChIKey is KBIJBIQWWJUOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O/c13-8-3-7(14)4-9-11(8)19-12(17-9)10-5-18(2-1-15)6-16-10/h3-6H,1-2,15H2.
What are the key properties of 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine has a molecular weight of 280.69 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine is sourced from PubChem (CID 107496537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).