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

C13H25F3N2 — CID 79409466

IUPAC3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCCNCC(C)C(C)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H25F3N2/c1-4-7-17-8-10(2)11(3)18(12-5-6-12)9-13(14,15)16/h10-12,17H,4-9H2,1-3H3
InChIKeyDZPCOOCBYHDQEC-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds8

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

3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (PubChem CID 79409466) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
PubChem CID79409466
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCCNCC(C)C(C)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H25F3N2/c1-4-7-17-8-10(2)11(3)18(12-5-6-12)9-13(14,15)16/h10-12,17H,4-9H2,1-3H3
InChIKeyDZPCOOCBYHDQEC-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The IUPAC name of 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (CID 79409466) is 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The canonical SMILES for 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is CCCNCC(C)C(C)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The InChIKey is DZPCOOCBYHDQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-4-7-17-8-10(2)11(3)18(12-5-6-12)9-13(14,15)16/h10-12,17H,4-9H2,1-3H3.
What are the key properties of 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine has a molecular weight of 266.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-2-methyl-1-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is sourced from PubChem (CID 79409466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).