(2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol

C9H13F3N2O — CID 7221657

IUPAC(2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol
SMILESCn1cccc1CNC[C@H](O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-14-4-2-3-7(14)5-13-6-8(15)9(10,11)12/h2-4,8,13,15H,5-6H2,1H3/t8-/m0/s1
InChIKeyQNQGSZYRUQFAMW-QMMMGPOBSA-N
MW222.21 g/mol
LogP1.04
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol (PubChem CID 7221657) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol
PubChem CID7221657
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name(2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol
SMILESCn1cccc1CNC[C@H](O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-14-4-2-3-7(14)5-13-6-8(15)9(10,11)12/h2-4,8,13,15H,5-6H2,1H3/t8-/m0/s1
InChIKeyQNQGSZYRUQFAMW-QMMMGPOBSA-N
XLogP1.04
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol (CID 7221657) is (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol is Cn1cccc1CNC[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol?
The InChIKey is QNQGSZYRUQFAMW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-14-4-2-3-7(14)5-13-6-8(15)9(10,11)12/h2-4,8,13,15H,5-6H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol has a molecular weight of 222.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[(1-methylpyrrol-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 7221657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).