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

C10H7ClF4N2O — CID 82719835

IUPACN-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFc1cc2oc(CNCC(F)(F)F)nc2cc1Cl
InChIInChI=1S/C10H7ClF4N2O/c11-5-1-7-8(2-6(5)12)18-9(17-7)3-16-4-10(13,14)15/h1-2,16H,3-4H2
InChIKeyOUDXFDITWHBTOU-UHFFFAOYSA-N
MW282.62 g/mol
LogP3.27
Rot. Bonds3

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

N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 82719835) has the molecular formula C10H7ClF4N2O and a molecular weight of 282.62 g/mol. Its IUPAC name is N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID82719835
Molecular FormulaC10H7ClF4N2O
Molecular Weight282.62 g/mol
Exact Mass282.02
IUPAC NameN-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFc1cc2oc(CNCC(F)(F)F)nc2cc1Cl
InChIInChI=1S/C10H7ClF4N2O/c11-5-1-7-8(2-6(5)12)18-9(17-7)3-16-4-10(13,14)15/h1-2,16H,3-4H2
InChIKeyOUDXFDITWHBTOU-UHFFFAOYSA-N
XLogP3.27
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine (CID 82719835) is N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine is Fc1cc2oc(CNCC(F)(F)F)nc2cc1Cl.
What is the InChIKey of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is OUDXFDITWHBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4N2O/c11-5-1-7-8(2-6(5)12)18-9(17-7)3-16-4-10(13,14)15/h1-2,16H,3-4H2.
What are the key properties of N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 282.62 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 82719835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).