3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

C13H28F3N3 — CID 121358939

IUPAC3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCNC(C)CCNC(C)(C)CCNCC(F)(F)F
InChIInChI=1S/C13H28F3N3/c1-5-18-11(2)6-8-19-12(3,4)7-9-17-10-13(14,15)16/h11,17-19H,5-10H2,1-4H3
InChIKeyIOZPSYXQROHEDW-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.28
Rot. Bonds10

About 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (PubChem CID 121358939) has the molecular formula C13H28F3N3 and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
PubChem CID121358939
Molecular FormulaC13H28F3N3
Molecular Weight283.38 g/mol
Exact Mass283.22
IUPAC Name3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCNC(C)CCNC(C)(C)CCNCC(F)(F)F
InChIInChI=1S/C13H28F3N3/c1-5-18-11(2)6-8-19-12(3,4)7-9-17-10-13(14,15)16/h11,17-19H,5-10H2,1-4H3
InChIKeyIOZPSYXQROHEDW-UHFFFAOYSA-N
XLogP2.28
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The IUPAC name of 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (CID 121358939) is 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The canonical SMILES for 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is CCNC(C)CCNC(C)(C)CCNCC(F)(F)F.
What is the InChIKey of 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The InChIKey is IOZPSYXQROHEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28F3N3/c1-5-18-11(2)6-8-19-12(3,4)7-9-17-10-13(14,15)16/h11,17-19H,5-10H2,1-4H3.
What are the key properties of 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine has a molecular weight of 283.38 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(ethylamino)butyl]-3-methyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is sourced from PubChem (CID 121358939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).