4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine

C9H19F3N2O — CID 61453401

IUPAC4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine
SMILESCOCC(C)N(C)C(CCN)C(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-7(6-15-3)14(2)8(4-5-13)9(10,11)12/h7-8H,4-6,13H2,1-3H3
InChIKeyPLXWYONZIGVSGO-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.23
Rot. Bonds6

About 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine

4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine (PubChem CID 61453401) has the molecular formula C9H19F3N2O and a molecular weight of 228.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine
PubChem CID61453401
Molecular FormulaC9H19F3N2O
Molecular Weight228.26 g/mol
Exact Mass228.14
IUPAC Name4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine
SMILESCOCC(C)N(C)C(CCN)C(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-7(6-15-3)14(2)8(4-5-13)9(10,11)12/h7-8H,4-6,13H2,1-3H3
InChIKeyPLXWYONZIGVSGO-UHFFFAOYSA-N
XLogP1.23
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.23
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-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine?
The IUPAC name of 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine (CID 61453401) is 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine is COCC(C)N(C)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine?
The InChIKey is PLXWYONZIGVSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2O/c1-7(6-15-3)14(2)8(4-5-13)9(10,11)12/h7-8H,4-6,13H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine?
4,4,4-trifluoro-3-N-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine has a molecular weight of 228.26 g/mol, XLogP of 1.23, 6 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-(1-methoxypropan-2-yl)-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 61453401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).