3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine

C12H17F9N2 — CID 130273438

IUPAC3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine
SMILESC=C(N(C)CCCC)C(C)(F)C(F)(F)N(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F9N2/c1-5-6-7-22(4)8(2)9(3,13)10(14,15)23(11(16,17)18)12(19,20)21/h2,5-7H2,1,3-4H3
InChIKeyTXZDWBYJABFPPW-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.89
Rot. Bonds7

About 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine

3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine (PubChem CID 130273438) has the molecular formula C12H17F9N2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine.

Molecular Properties

Compound Name3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine
PubChem CID130273438
Molecular FormulaC12H17F9N2
Molecular Weight360.26 g/mol
Exact Mass360.12
IUPAC Name3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine
SMILESC=C(N(C)CCCC)C(C)(F)C(F)(F)N(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F9N2/c1-5-6-7-22(4)8(2)9(3,13)10(14,15)23(11(16,17)18)12(19,20)21/h2,5-7H2,1,3-4H3
InChIKeyTXZDWBYJABFPPW-UHFFFAOYSA-N
XLogP4.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine?
The IUPAC name of 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine (CID 130273438) is 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine.
What is the SMILES notation for 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine?
The canonical SMILES for 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine is C=C(N(C)CCCC)C(C)(F)C(F)(F)N(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine?
The InChIKey is TXZDWBYJABFPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9N2/c1-5-6-7-22(4)8(2)9(3,13)10(14,15)23(11(16,17)18)12(19,20)21/h2,5-7H2,1,3-4H3.
What are the key properties of 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine?
3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine has a molecular weight of 360.26 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1,1,2-trifluoro-3-N,2-dimethyl-1-N,1-N-bis(trifluoromethyl)but-3-ene-1,3-diamine is sourced from PubChem (CID 130273438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).