1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

C13H27F3N2 — CID 55073773

IUPAC1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCCN(CC(F)(F)F)C(C)CCNCC(C)C
InChIInChI=1S/C13H27F3N2/c1-5-8-18(10-13(14,15)16)12(4)6-7-17-9-11(2)3/h11-12,17H,5-10H2,1-4H3
InChIKeyCSEQZZWYSTYFBY-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.28
Rot. Bonds9

About 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (PubChem CID 55073773) has the molecular formula C13H27F3N2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
PubChem CID55073773
Molecular FormulaC13H27F3N2
Molecular Weight268.37 g/mol
Exact Mass268.21
IUPAC Name1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCCN(CC(F)(F)F)C(C)CCNCC(C)C
InChIInChI=1S/C13H27F3N2/c1-5-8-18(10-13(14,15)16)12(4)6-7-17-9-11(2)3/h11-12,17H,5-10H2,1-4H3
InChIKeyCSEQZZWYSTYFBY-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The IUPAC name of 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (CID 55073773) is 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is CCCN(CC(F)(F)F)C(C)CCNCC(C)C.
What is the InChIKey of 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The InChIKey is CSEQZZWYSTYFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N2/c1-5-8-18(10-13(14,15)16)12(4)6-7-17-9-11(2)3/h11-12,17H,5-10H2,1-4H3.
What are the key properties of 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine has a molecular weight of 268.37 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is sourced from PubChem (CID 55073773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).