(3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine

C18H33F3N2O — CID 163681568

IUPAC(3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine
SMILESCC/C(=C\C=C(/C)C(CN[C@@H](C)OC(C)C)NC(C)C)C(F)(F)F
InChIInChI=1S/C18H33F3N2O/c1-8-16(18(19,20)21)10-9-14(6)17(23-12(2)3)11-22-15(7)24-13(4)5/h9-10,12-13,15,17,22-23H,8,11H2,1-7H3/b14-9+,16-10+/t15-,17?/m1/s1
InChIKeyJLGSZDRVVLRSGY-SEPCDSBDSA-N
MW350.47 g/mol
LogP4.56
Rot. Bonds10

About (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine

(3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine (PubChem CID 163681568) has the molecular formula C18H33F3N2O and a molecular weight of 350.47 g/mol. Its IUPAC name is (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name(3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine
PubChem CID163681568
Molecular FormulaC18H33F3N2O
Molecular Weight350.47 g/mol
Exact Mass350.25
IUPAC Name(3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine
SMILESCC/C(=C\C=C(/C)C(CN[C@@H](C)OC(C)C)NC(C)C)C(F)(F)F
InChIInChI=1S/C18H33F3N2O/c1-8-16(18(19,20)21)10-9-14(6)17(23-12(2)3)11-22-15(7)24-13(4)5/h9-10,12-13,15,17,22-23H,8,11H2,1-7H3/b14-9+,16-10+/t15-,17?/m1/s1
InChIKeyJLGSZDRVVLRSGY-SEPCDSBDSA-N
XLogP4.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-N-ethyl-3-N-(2-propan-2-yloxyethyl)-3-N-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]butane-1,3-diamine
CID 142906932

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine?
The IUPAC name of (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine (CID 163681568) is (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine.
What is the SMILES notation for (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine?
The canonical SMILES for (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine is CC/C(=C\C=C(/C)C(CN[C@@H](C)OC(C)C)NC(C)C)C(F)(F)F.
What is the InChIKey of (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine?
The InChIKey is JLGSZDRVVLRSGY-SEPCDSBDSA-N. The full InChI is InChI=1S/C18H33F3N2O/c1-8-16(18(19,20)21)10-9-14(6)17(23-12(2)3)11-22-15(7)24-13(4)5/h9-10,12-13,15,17,22-23H,8,11H2,1-7H3/b14-9+,16-10+/t15-,17?/m1/s1.
What are the key properties of (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine?
(3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine has a molecular weight of 350.47 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-methyl-2-N-propan-2-yl-1-N-[(1R)-1-propan-2-yloxyethyl]-6-(trifluoromethyl)octa-3,5-diene-1,2-diamine is sourced from PubChem (CID 163681568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).