(2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C11H17ClF3N3O2 — CID 111976178

IUPAC(2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCn1c(Cl)cnc1CN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C11H17ClF3N3O2/c1-17-9(12)4-16-10(17)6-18(5-8(20)7-19)3-2-11(13,14)15/h4,8,19-20H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyXDJJHWSWLHHEDV-QMMMGPOBSA-N
MW315.72 g/mol
LogP1.18
Rot. Bonds7

About (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111976178) has the molecular formula C11H17ClF3N3O2 and a molecular weight of 315.72 g/mol. Its IUPAC name is (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111976178
Molecular FormulaC11H17ClF3N3O2
Molecular Weight315.72 g/mol
Exact Mass315.10
IUPAC Name(2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCn1c(Cl)cnc1CN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C11H17ClF3N3O2/c1-17-9(12)4-16-10(17)6-18(5-8(20)7-19)3-2-11(13,14)15/h4,8,19-20H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyXDJJHWSWLHHEDV-QMMMGPOBSA-N
XLogP1.18
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111976178) is (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is Cn1c(Cl)cnc1CN(CCC(F)(F)F)C[C@H](O)CO.
What is the InChIKey of (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is XDJJHWSWLHHEDV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17ClF3N3O2/c1-17-9(12)4-16-10(17)6-18(5-8(20)7-19)3-2-11(13,14)15/h4,8,19-20H,2-3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 315.72 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-chloro-1-methylimidazol-2-yl)methyl-(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111976178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).