5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol

C15H27F3N2O — CID 89074011

IUPAC5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol
SMILESC=C(C)C(C/C=C(\CC)C(F)(F)F)NC(O)CCCCN
InChIInChI=1S/C15H27F3N2O/c1-4-12(15(16,17)18)8-9-13(11(2)3)20-14(21)7-5-6-10-19/h8,13-14,20-21H,2,4-7,9-10,19H2,1,3H3/b12-8+
InChIKeyNLUVPFRJYCGQNA-XYOKQWHBSA-N
MW308.39 g/mol
LogP3.26
Rot. Bonds10

About 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol

5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol (PubChem CID 89074011) has the molecular formula C15H27F3N2O and a molecular weight of 308.39 g/mol. Its IUPAC name is 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol
PubChem CID89074011
Molecular FormulaC15H27F3N2O
Molecular Weight308.39 g/mol
Exact Mass308.21
IUPAC Name5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol
SMILESC=C(C)C(C/C=C(\CC)C(F)(F)F)NC(O)CCCCN
InChIInChI=1S/C15H27F3N2O/c1-4-12(15(16,17)18)8-9-13(11(2)3)20-14(21)7-5-6-10-19/h8,13-14,20-21H,2,4-7,9-10,19H2,1,3H3/b12-8+
InChIKeyNLUVPFRJYCGQNA-XYOKQWHBSA-N
XLogP3.26
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol?
The IUPAC name of 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol (CID 89074011) is 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol?
The canonical SMILES for 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol is C=C(C)C(C/C=C(\CC)C(F)(F)F)NC(O)CCCCN.
What is the InChIKey of 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol?
The InChIKey is NLUVPFRJYCGQNA-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H27F3N2O/c1-4-12(15(16,17)18)8-9-13(11(2)3)20-14(21)7-5-6-10-19/h8,13-14,20-21H,2,4-7,9-10,19H2,1,3H3/b12-8+.
What are the key properties of 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol?
5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol has a molecular weight of 308.39 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[(5E)-2-methyl-6-(trifluoromethyl)octa-1,5-dien-3-yl]amino]pentan-1-ol is sourced from PubChem (CID 89074011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).