[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine

C14H10ClFN2O — CID 82719724

IUPAC[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine
SMILESNCc1cccc(-c2nc3cc(Cl)c(F)cc3o2)c1
InChIInChI=1S/C14H10ClFN2O/c15-10-5-12-13(6-11(10)16)19-14(18-12)9-3-1-2-8(4-9)7-17/h1-6H,7,17H2
InChIKeyIMIYMHSFWUTKSW-UHFFFAOYSA-N
MW276.70 g/mol
LogP3.75
Rot. Bonds2

About [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine

[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine (PubChem CID 82719724) has the molecular formula C14H10ClFN2O and a molecular weight of 276.70 g/mol. Its IUPAC name is [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine
PubChem CID82719724
Molecular FormulaC14H10ClFN2O
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine
SMILESNCc1cccc(-c2nc3cc(Cl)c(F)cc3o2)c1
InChIInChI=1S/C14H10ClFN2O/c15-10-5-12-13(6-11(10)16)19-14(18-12)9-3-1-2-8(4-9)7-17/h1-6H,7,17H2
InChIKeyIMIYMHSFWUTKSW-UHFFFAOYSA-N
XLogP3.75
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine?
The IUPAC name of [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine (CID 82719724) is [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine.
What is the SMILES notation for [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine?
The canonical SMILES for [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine is NCc1cccc(-c2nc3cc(Cl)c(F)cc3o2)c1.
What is the InChIKey of [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine?
The InChIKey is IMIYMHSFWUTKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c15-10-5-12-13(6-11(10)16)19-14(18-12)9-3-1-2-8(4-9)7-17/h1-6H,7,17H2.
What are the key properties of [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine?
[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine has a molecular weight of 276.70 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine is sourced from PubChem (CID 82719724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).