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

C6H12F3NO2 — CID 65313204

IUPAC2-(3,3,3-trifluoropropylamino)propane-1,3-diol
SMILESOCC(CO)NCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-5(3-11)4-12/h5,10-12H,1-4H2
InChIKeyKYEOYASUSKMNRA-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.12
Rot. Bonds5

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

2-(3,3,3-trifluoropropylamino)propane-1,3-diol (PubChem CID 65313204) has the molecular formula C6H12F3NO2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylamino)propane-1,3-diol
PubChem CID65313204
Molecular FormulaC6H12F3NO2
Molecular Weight187.16 g/mol
Exact Mass187.08
IUPAC Name2-(3,3,3-trifluoropropylamino)propane-1,3-diol
SMILESOCC(CO)NCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-5(3-11)4-12/h5,10-12H,1-4H2
InChIKeyKYEOYASUSKMNRA-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylamino)propane-1,3-diol?
The IUPAC name of 2-(3,3,3-trifluoropropylamino)propane-1,3-diol (CID 65313204) is 2-(3,3,3-trifluoropropylamino)propane-1,3-diol.
What is the SMILES notation for 2-(3,3,3-trifluoropropylamino)propane-1,3-diol?
The canonical SMILES for 2-(3,3,3-trifluoropropylamino)propane-1,3-diol is OCC(CO)NCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylamino)propane-1,3-diol?
The InChIKey is KYEOYASUSKMNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-5(3-11)4-12/h5,10-12H,1-4H2.
What are the key properties of 2-(3,3,3-trifluoropropylamino)propane-1,3-diol?
2-(3,3,3-trifluoropropylamino)propane-1,3-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 2-(3,3,3-trifluoropropylamino)propane-1,3-diol is sourced from PubChem (CID 65313204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).