1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone

C15H18FN3O — CID 97119048

IUPAC1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1NC[C@H](C)Cn1ccnc1
InChIInChI=1S/C15H18FN3O/c1-11(9-19-7-6-17-10-19)8-18-14-5-3-4-13(16)15(14)12(2)20/h3-7,10-11,18H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyYAHHXYYMYLCQRQ-NSHDSACASA-N
MW275.33 g/mol
LogP2.97
Rot. Bonds6

About 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone

1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone (PubChem CID 97119048) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone
PubChem CID97119048
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1NC[C@H](C)Cn1ccnc1
InChIInChI=1S/C15H18FN3O/c1-11(9-19-7-6-17-10-19)8-18-14-5-3-4-13(16)15(14)12(2)20/h3-7,10-11,18H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyYAHHXYYMYLCQRQ-NSHDSACASA-N
XLogP2.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone (CID 97119048) is 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone is CC(=O)c1c(F)cccc1NC[C@H](C)Cn1ccnc1.
What is the InChIKey of 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone?
The InChIKey is YAHHXYYMYLCQRQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H18FN3O/c1-11(9-19-7-6-17-10-19)8-18-14-5-3-4-13(16)15(14)12(2)20/h3-7,10-11,18H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone?
1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone has a molecular weight of 275.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]phenyl]ethanone is sourced from PubChem (CID 97119048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).