(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine

C12H13F2N3 — CID 90414663

IUPAC(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine
SMILESCc1cn(-c2cc(F)c([C@H](C)N)cc2F)cn1
InChIInChI=1S/C12H13F2N3/c1-7-5-17(6-16-7)12-4-10(13)9(8(2)15)3-11(12)14/h3-6,8H,15H2,1-2H3/t8-/m0/s1
InChIKeyGRQPBIOHVDWUDF-QMMMGPOBSA-N
MW237.25 g/mol
LogP2.48
Rot. Bonds2

About (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine

(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine (PubChem CID 90414663) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine
PubChem CID90414663
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine
SMILESCc1cn(-c2cc(F)c([C@H](C)N)cc2F)cn1
InChIInChI=1S/C12H13F2N3/c1-7-5-17(6-16-7)12-4-10(13)9(8(2)15)3-11(12)14/h3-6,8H,15H2,1-2H3/t8-/m0/s1
InChIKeyGRQPBIOHVDWUDF-QMMMGPOBSA-N
XLogP2.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine (CID 90414663) is (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine is Cc1cn(-c2cc(F)c([C@H](C)N)cc2F)cn1.
What is the InChIKey of (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine?
The InChIKey is GRQPBIOHVDWUDF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-7-5-17(6-16-7)12-4-10(13)9(8(2)15)3-11(12)14/h3-6,8H,15H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine?
(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine has a molecular weight of 237.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 90414663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).