2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine

C12H25F3N2O — CID 114228530

IUPAC2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
SMILESCCNC(CN(C)CCC(F)(F)F)C(C)(C)OC
InChIInChI=1S/C12H25F3N2O/c1-6-16-10(11(2,3)18-5)9-17(4)8-7-12(13,14)15/h10,16H,6-9H2,1-5H3
InChIKeyZRWBMTCEIVTVSO-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.27
Rot. Bonds8

About 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine

2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine (PubChem CID 114228530) has the molecular formula C12H25F3N2O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
PubChem CID114228530
Molecular FormulaC12H25F3N2O
Molecular Weight270.34 g/mol
Exact Mass270.19
IUPAC Name2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
SMILESCCNC(CN(C)CCC(F)(F)F)C(C)(C)OC
InChIInChI=1S/C12H25F3N2O/c1-6-16-10(11(2,3)18-5)9-17(4)8-7-12(13,14)15/h10,16H,6-9H2,1-5H3
InChIKeyZRWBMTCEIVTVSO-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The IUPAC name of 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine (CID 114228530) is 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The canonical SMILES for 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine is CCNC(CN(C)CCC(F)(F)F)C(C)(C)OC.
What is the InChIKey of 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The InChIKey is ZRWBMTCEIVTVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N2O/c1-6-16-10(11(2,3)18-5)9-17(4)8-7-12(13,14)15/h10,16H,6-9H2,1-5H3.
What are the key properties of 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine has a molecular weight of 270.34 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-3-methoxy-1-N,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine is sourced from PubChem (CID 114228530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).