(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H16F2N4O — CID 97233061

IUPAC(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1ncnn1C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H16F2N4O/c1-9(16-7-12-17-8-18-19(12)2)10-4-3-5-11(6-10)20-13(14)15/h3-6,8-9,13,16H,7H2,1-2H3/t9-/m0/s1
InChIKeyGFDIMESQGHMBMD-VIFPVBQESA-N
MW282.29 g/mol
LogP2.27
Rot. Bonds6

About (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 97233061) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID97233061
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1ncnn1C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H16F2N4O/c1-9(16-7-12-17-8-18-19(12)2)10-4-3-5-11(6-10)20-13(14)15/h3-6,8-9,13,16H,7H2,1-2H3/t9-/m0/s1
InChIKeyGFDIMESQGHMBMD-VIFPVBQESA-N
XLogP2.27
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 97233061) is (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is C[C@H](NCc1ncnn1C)c1cccc(OC(F)F)c1.
What is the InChIKey of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is GFDIMESQGHMBMD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-9(16-7-12-17-8-18-19(12)2)10-4-3-5-11(6-10)20-13(14)15/h3-6,8-9,13,16H,7H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 282.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 97233061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).