(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine

C12H15FN4O — CID 71050148

IUPAC(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine
SMILESCO[C@H](c1ccc(-n2ccnn2)cc1)[C@H](N)CF
InChIInChI=1S/C12H15FN4O/c1-18-12(11(14)8-13)9-2-4-10(5-3-9)17-7-6-15-16-17/h2-7,11-12H,8,14H2,1H3/t11-,12-/m1/s1
InChIKeyAAFWDTKFGJJICP-VXGBXAGGSA-N
MW250.28 g/mol
LogP1.25
Rot. Bonds5

About (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine

(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine (PubChem CID 71050148) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine
PubChem CID71050148
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine
SMILESCO[C@H](c1ccc(-n2ccnn2)cc1)[C@H](N)CF
InChIInChI=1S/C12H15FN4O/c1-18-12(11(14)8-13)9-2-4-10(5-3-9)17-7-6-15-16-17/h2-7,11-12H,8,14H2,1H3/t11-,12-/m1/s1
InChIKeyAAFWDTKFGJJICP-VXGBXAGGSA-N
XLogP1.25
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine?
The IUPAC name of (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine (CID 71050148) is (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine.
What is the SMILES notation for (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine?
The canonical SMILES for (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine is CO[C@H](c1ccc(-n2ccnn2)cc1)[C@H](N)CF.
What is the InChIKey of (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine?
The InChIKey is AAFWDTKFGJJICP-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-18-12(11(14)8-13)9-2-4-10(5-3-9)17-7-6-15-16-17/h2-7,11-12H,8,14H2,1H3/t11-,12-/m1/s1.
What are the key properties of (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine?
(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine has a molecular weight of 250.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-amine is sourced from PubChem (CID 71050148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).