4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine

C11H21F3N2O — CID 61431745

IUPAC4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine
SMILESCN(CC1CCCCO1)C(CCN)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-16(8-9-4-2-3-7-17-9)10(5-6-15)11(12,13)14/h9-10H,2-8,15H2,1H3
InChIKeyFSIBTVVDBKFTFS-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.77
Rot. Bonds5

About 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine

4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine (PubChem CID 61431745) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine
PubChem CID61431745
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine
SMILESCN(CC1CCCCO1)C(CCN)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-16(8-9-4-2-3-7-17-9)10(5-6-15)11(12,13)14/h9-10H,2-8,15H2,1H3
InChIKeyFSIBTVVDBKFTFS-UHFFFAOYSA-N
XLogP1.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine?
The IUPAC name of 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine (CID 61431745) is 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine.
What is the SMILES notation for 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine?
The canonical SMILES for 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine is CN(CC1CCCCO1)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine?
The InChIKey is FSIBTVVDBKFTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-16(8-9-4-2-3-7-17-9)10(5-6-15)11(12,13)14/h9-10H,2-8,15H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine?
4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine has a molecular weight of 254.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-N-methyl-3-N-(oxan-2-ylmethyl)butane-1,3-diamine is sourced from PubChem (CID 61431745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).