1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride

C7H11ClF3N3O — CID 115607378

IUPAC1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride
SMILESCl.OC(CNCc1cnc[nH]1)C(F)(F)F
InChIInChI=1S/C7H10F3N3O.ClH/c8-7(9,10)6(14)3-11-1-5-2-12-4-13-5;/h2,4,6,11,14H,1,3H2,(H,12,13);1H
InChIKeyJPPXUXZZVMPZHZ-UHFFFAOYSA-N
MW245.63 g/mol
LogP0.84
Rot. Bonds4

About 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride

1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride (PubChem CID 115607378) has the molecular formula C7H11ClF3N3O and a molecular weight of 245.63 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride
PubChem CID115607378
Molecular FormulaC7H11ClF3N3O
Molecular Weight245.63 g/mol
Exact Mass245.05
IUPAC Name1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride
SMILESCl.OC(CNCc1cnc[nH]1)C(F)(F)F
InChIInChI=1S/C7H10F3N3O.ClH/c8-7(9,10)6(14)3-11-1-5-2-12-4-13-5;/h2,4,6,11,14H,1,3H2,(H,12,13);1H
InChIKeyJPPXUXZZVMPZHZ-UHFFFAOYSA-N
XLogP0.84
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.63
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride (CID 115607378) is 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride is Cl.OC(CNCc1cnc[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride?
The InChIKey is JPPXUXZZVMPZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O.ClH/c8-7(9,10)6(14)3-11-1-5-2-12-4-13-5;/h2,4,6,11,14H,1,3H2,(H,12,13);1H.
What are the key properties of 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride?
1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride has a molecular weight of 245.63 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 115607378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).