(1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine

C12H14FN3O2 — CID 78956511

IUPAC(1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1nonc1COc1cc(F)ccc1[C@H](C)N
InChIInChI=1S/C12H14FN3O2/c1-7(14)10-4-3-9(13)5-12(10)17-6-11-8(2)15-18-16-11/h3-5,7H,6,14H2,1-2H3/t7-/m0/s1
InChIKeyIIRUAIFDWPCXJG-ZETCQYMHSA-N
MW251.26 g/mol
LogP2.12
Rot. Bonds4

About (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine

(1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 78956511) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID78956511
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name(1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1nonc1COc1cc(F)ccc1[C@H](C)N
InChIInChI=1S/C12H14FN3O2/c1-7(14)10-4-3-9(13)5-12(10)17-6-11-8(2)15-18-16-11/h3-5,7H,6,14H2,1-2H3/t7-/m0/s1
InChIKeyIIRUAIFDWPCXJG-ZETCQYMHSA-N
XLogP2.12
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine (CID 78956511) is (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine is Cc1nonc1COc1cc(F)ccc1[C@H](C)N.
What is the InChIKey of (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is IIRUAIFDWPCXJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-7(14)10-4-3-9(13)5-12(10)17-6-11-8(2)15-18-16-11/h3-5,7H,6,14H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
(1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 251.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 78956511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).