3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol

C4H9F3N2O — CID 24809748

IUPAC3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(CN)C(F)(F)F
InChIInChI=1S/C4H9F3N2O/c5-4(6,7)3(10,1-8)2-9/h10H,1-2,8-9H2
InChIKeyWJCKDIJNPMGQBP-UHFFFAOYSA-N
MW158.12 g/mol
LogP-0.80
Rot. Bonds2

About 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol

3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 24809748) has the molecular formula C4H9F3N2O and a molecular weight of 158.12 g/mol. Its IUPAC name is 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol
PubChem CID24809748
Molecular FormulaC4H9F3N2O
Molecular Weight158.12 g/mol
Exact Mass158.07
IUPAC Name3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(CN)C(F)(F)F
InChIInChI=1S/C4H9F3N2O/c5-4(6,7)3(10,1-8)2-9/h10H,1-2,8-9H2
InChIKeyWJCKDIJNPMGQBP-UHFFFAOYSA-N
XLogP-0.80
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol (CID 24809748) is 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol is NCC(O)(CN)C(F)(F)F.
What is the InChIKey of 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is WJCKDIJNPMGQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F3N2O/c5-4(6,7)3(10,1-8)2-9/h10H,1-2,8-9H2.
What are the key properties of 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol?
3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 158.12 g/mol, XLogP of -0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(aminomethyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24809748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).