1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine

C11H21F3N2O — CID 55228538

IUPAC1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine
SMILESCC(N)C(N(C)CC1CCCOC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-8(15)10(11(12,13)14)16(2)6-9-4-3-5-17-7-9/h8-10H,3-7,15H2,1-2H3
InChIKeyXRYYWNKFCFBAEH-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.62
Rot. Bonds4

About 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine

1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine (PubChem CID 55228538) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine
PubChem CID55228538
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine
SMILESCC(N)C(N(C)CC1CCCOC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-8(15)10(11(12,13)14)16(2)6-9-4-3-5-17-7-9/h8-10H,3-7,15H2,1-2H3
InChIKeyXRYYWNKFCFBAEH-UHFFFAOYSA-N
XLogP1.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine?
The IUPAC name of 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine (CID 55228538) is 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine.
What is the SMILES notation for 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine?
The canonical SMILES for 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine is CC(N)C(N(C)CC1CCCOC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine?
The InChIKey is XRYYWNKFCFBAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-8(15)10(11(12,13)14)16(2)6-9-4-3-5-17-7-9/h8-10H,3-7,15H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine?
1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine has a molecular weight of 254.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)butane-2,3-diamine is sourced from PubChem (CID 55228538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).