N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine

C11H21F3N2O — CID 114131997

IUPACN-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCC1(CN)CCOCC1
InChIInChI=1S/C11H21F3N2O/c1-9(6-11(12,13)14)16-8-10(7-15)2-4-17-5-3-10/h9,16H,2-8,15H2,1H3
InChIKeyWDBDTXSMNBQUAO-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.67
Rot. Bonds5

About N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine

N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 114131997) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID114131997
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC NameN-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCC1(CN)CCOCC1
InChIInChI=1S/C11H21F3N2O/c1-9(6-11(12,13)14)16-8-10(7-15)2-4-17-5-3-10/h9,16H,2-8,15H2,1H3
InChIKeyWDBDTXSMNBQUAO-UHFFFAOYSA-N
XLogP1.67
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine (CID 114131997) is N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCC1(CN)CCOCC1.
What is the InChIKey of N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is WDBDTXSMNBQUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-9(6-11(12,13)14)16-8-10(7-15)2-4-17-5-3-10/h9,16H,2-8,15H2,1H3.
What are the key properties of N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine?
N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 254.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)oxan-4-yl]methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 114131997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).