1-amino-4,4,4-trifluorobutane-1,3-diol

C4H8F3NO2 — CID 142800496

IUPAC1-amino-4,4,4-trifluorobutane-1,3-diol
SMILESNC(O)CC(O)C(F)(F)F
InChIInChI=1S/C4H8F3NO2/c5-4(6,7)2(9)1-3(8)10/h2-3,9-10H,1,8H2
InChIKeyDQRDTKHJDNCUQD-UHFFFAOYSA-N
MW159.11 g/mol
LogP-0.42
Rot. Bonds2

About 1-amino-4,4,4-trifluorobutane-1,3-diol

1-amino-4,4,4-trifluorobutane-1,3-diol (PubChem CID 142800496) has the molecular formula C4H8F3NO2 and a molecular weight of 159.11 g/mol. Its IUPAC name is 1-amino-4,4,4-trifluorobutane-1,3-diol.

Molecular Properties

Compound Name1-amino-4,4,4-trifluorobutane-1,3-diol
PubChem CID142800496
Molecular FormulaC4H8F3NO2
Molecular Weight159.11 g/mol
Exact Mass159.05
IUPAC Name1-amino-4,4,4-trifluorobutane-1,3-diol
SMILESNC(O)CC(O)C(F)(F)F
InChIInChI=1S/C4H8F3NO2/c5-4(6,7)2(9)1-3(8)10/h2-3,9-10H,1,8H2
InChIKeyDQRDTKHJDNCUQD-UHFFFAOYSA-N
XLogP-0.42
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.11
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4,4-trifluorobutane-1,3-diol?
The IUPAC name of 1-amino-4,4,4-trifluorobutane-1,3-diol (CID 142800496) is 1-amino-4,4,4-trifluorobutane-1,3-diol.
What is the SMILES notation for 1-amino-4,4,4-trifluorobutane-1,3-diol?
The canonical SMILES for 1-amino-4,4,4-trifluorobutane-1,3-diol is NC(O)CC(O)C(F)(F)F.
What is the InChIKey of 1-amino-4,4,4-trifluorobutane-1,3-diol?
The InChIKey is DQRDTKHJDNCUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO2/c5-4(6,7)2(9)1-3(8)10/h2-3,9-10H,1,8H2.
What are the key properties of 1-amino-4,4,4-trifluorobutane-1,3-diol?
1-amino-4,4,4-trifluorobutane-1,3-diol has a molecular weight of 159.11 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,4,4-trifluorobutane-1,3-diol is sourced from PubChem (CID 142800496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).