(2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol

C6H12F3NO2 — CID 63226873

IUPAC(2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol
SMILESOC[C@@H](O)CNCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-3-5(12)4-11/h5,10-12H,1-4H2/t5-/m0/s1
InChIKeyXVHRUYSKNBDAKC-YFKPBYRVSA-N
MW187.16 g/mol
LogP-0.12
Rot. Bonds5

About (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol

(2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol (PubChem CID 63226873) has the molecular formula C6H12F3NO2 and a molecular weight of 187.16 g/mol. Its IUPAC name is (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol
PubChem CID63226873
Molecular FormulaC6H12F3NO2
Molecular Weight187.16 g/mol
Exact Mass187.08
IUPAC Name(2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol
SMILESOC[C@@H](O)CNCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-3-5(12)4-11/h5,10-12H,1-4H2/t5-/m0/s1
InChIKeyXVHRUYSKNBDAKC-YFKPBYRVSA-N
XLogP-0.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol?
The IUPAC name of (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol (CID 63226873) is (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol is OC[C@@H](O)CNCCC(F)(F)F.
What is the InChIKey of (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol?
The InChIKey is XVHRUYSKNBDAKC-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-3-5(12)4-11/h5,10-12H,1-4H2/t5-/m0/s1.
What are the key properties of (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol?
(2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol has a molecular weight of 187.16 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol is sourced from PubChem (CID 63226873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).