(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine

C12H13F2N3 — CID 90414902

IUPAC(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cn(-c2ccc(C(F)F)cc2)cn1
InChIInChI=1S/C12H13F2N3/c1-8(15)11-6-17(7-16-11)10-4-2-9(3-5-10)12(13)14/h2-8,12H,15H2,1H3/t8-/m0/s1
InChIKeyOCAWBXWAWAPYDD-QMMMGPOBSA-N
MW237.25 g/mol
LogP2.83
Rot. Bonds3

About (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine

(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine (PubChem CID 90414902) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine
PubChem CID90414902
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cn(-c2ccc(C(F)F)cc2)cn1
InChIInChI=1S/C12H13F2N3/c1-8(15)11-6-17(7-16-11)10-4-2-9(3-5-10)12(13)14/h2-8,12H,15H2,1H3/t8-/m0/s1
InChIKeyOCAWBXWAWAPYDD-QMMMGPOBSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine (CID 90414902) is (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine is C[C@H](N)c1cn(-c2ccc(C(F)F)cc2)cn1.
What is the InChIKey of (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine?
The InChIKey is OCAWBXWAWAPYDD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-8(15)11-6-17(7-16-11)10-4-2-9(3-5-10)12(13)14/h2-8,12H,15H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine?
(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine has a molecular weight of 237.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 90414902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).