(2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol

C14H16F3N3O — CID 99858446

IUPAC(2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol
SMILESC[C@@H](NC[C@H](O)C(F)(F)F)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H16F3N3O/c1-10(19-8-13(21)14(15,16)17)11-3-2-4-12(7-11)20-6-5-18-9-20/h2-7,9-10,13,19,21H,8H2,1H3/t10-,13+/m1/s1
InChIKeyKWTKFWNYZRWMIX-MFKMUULPSA-N
MW299.30 g/mol
LogP2.45
Rot. Bonds5

About (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol (PubChem CID 99858446) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol
PubChem CID99858446
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol
SMILESC[C@@H](NC[C@H](O)C(F)(F)F)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H16F3N3O/c1-10(19-8-13(21)14(15,16)17)11-3-2-4-12(7-11)20-6-5-18-9-20/h2-7,9-10,13,19,21H,8H2,1H3/t10-,13+/m1/s1
InChIKeyKWTKFWNYZRWMIX-MFKMUULPSA-N
XLogP2.45
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol with MolForge

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Related Compounds

1-(3-imidazol-1-ylphenyl)ethanol
CID 50973411
[4-[[[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]amino]methyl]phenyl]methanol
CID 99858451
N-(1,3-dioxolan-2-ylmethyl)-1-(3-imidazol-1-ylphenyl)ethanamine
CID 86818574
N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide
CID 175743937
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-(3-imidazol-1-ylphenyl)ethanamine
CID 166200441
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81372262
1,1-difluoro-3-[1-(4-imidazol-1-ylphenyl)ethylamino]propan-2-ol
CID 103787996
1,1,1-trifluoro-3-(1-pyridin-4-ylethylamino)propan-2-ol
CID 63901888
1,1,1-trifluoro-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81410735
1,1,1-trifluoro-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954039
2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol (CID 99858446) is (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol is C[C@@H](NC[C@H](O)C(F)(F)F)c1cccc(-n2ccnc2)c1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol?
The InChIKey is KWTKFWNYZRWMIX-MFKMUULPSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-10(19-8-13(21)14(15,16)17)11-3-2-4-12(7-11)20-6-5-18-9-20/h2-7,9-10,13,19,21H,8H2,1H3/t10-,13+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol has a molecular weight of 299.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]amino]propan-2-ol is sourced from PubChem (CID 99858446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).