3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine

C9H17F3N2O — CID 43752762

IUPAC3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine
SMILESCN(C1CCOCC1)C(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-14(7-2-4-15-5-3-7)8(6-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyPYBHKPKDZNNFRR-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.99
Rot. Bonds3

About 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine

3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine (PubChem CID 43752762) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine
PubChem CID43752762
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine
SMILESCN(C1CCOCC1)C(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-14(7-2-4-15-5-3-7)8(6-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyPYBHKPKDZNNFRR-UHFFFAOYSA-N
XLogP0.99
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine?
The IUPAC name of 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine (CID 43752762) is 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine.
What is the SMILES notation for 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine?
The canonical SMILES for 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine is CN(C1CCOCC1)C(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine?
The InChIKey is PYBHKPKDZNNFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-14(7-2-4-15-5-3-7)8(6-13)9(10,11)12/h7-8H,2-6,13H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine?
3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine has a molecular weight of 226.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-N-methyl-2-N-(oxan-4-yl)propane-1,2-diamine is sourced from PubChem (CID 43752762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).