(5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen

C21H32F3N3 — CID 143476746

IUPAC(5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen
SMILESC=C/C(=C\C=C\C=C\CC(CC)CCNC(C=C)c1cn[nH]c1)C(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C21H28F3N3.2H2/c1-4-17(13-14-25-20(6-3)18-15-26-27-16-18)11-9-7-8-10-12-19(5-2)21(22,23)24;;/h5-10,12,15-17,20,25H,2-4,11,13-14H2,1H3,(H,26,27);2*1H/b9-7+,10-8+,19-12+;;
InChIKeyUSNBIVQQQWYBSD-VEFVEACUSA-N
MW383.50 g/mol
LogP6.31
Rot. Bonds12

About (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen

(5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen (PubChem CID 143476746) has the molecular formula C21H32F3N3 and a molecular weight of 383.50 g/mol. Its IUPAC name is (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen.

Molecular Properties

Compound Name(5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen
PubChem CID143476746
Molecular FormulaC21H32F3N3
Molecular Weight383.50 g/mol
Exact Mass383.25
IUPAC Name(5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen
SMILESC=C/C(=C\C=C\C=C\CC(CC)CCNC(C=C)c1cn[nH]c1)C(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C21H28F3N3.2H2/c1-4-17(13-14-25-20(6-3)18-15-26-27-16-18)11-9-7-8-10-12-19(5-2)21(22,23)24;;/h5-10,12,15-17,20,25H,2-4,11,13-14H2,1H3,(H,26,27);2*1H/b9-7+,10-8+,19-12+;;
InChIKeyUSNBIVQQQWYBSD-VEFVEACUSA-N
XLogP6.31
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen?
The IUPAC name of (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen (CID 143476746) is (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen.
What is the SMILES notation for (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen?
The canonical SMILES for (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen is C=C/C(=C\C=C\C=C\CC(CC)CCNC(C=C)c1cn[nH]c1)C(F)(F)F.[H][H].[H][H].
What is the InChIKey of (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen?
The InChIKey is USNBIVQQQWYBSD-VEFVEACUSA-N. The full InChI is InChI=1S/C21H28F3N3.2H2/c1-4-17(13-14-25-20(6-3)18-15-26-27-16-18)11-9-7-8-10-12-19(5-2)21(22,23)24;;/h5-10,12,15-17,20,25H,2-4,11,13-14H2,1H3,(H,26,27);2*1H/b9-7+,10-8+,19-12+;;.
What are the key properties of (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen?
(5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen has a molecular weight of 383.50 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9E)-3-ethyl-N-[1-(1H-pyrazol-4-yl)prop-2-enyl]-10-(trifluoromethyl)dodeca-5,7,9,11-tetraen-1-amine;molecular hydrogen is sourced from PubChem (CID 143476746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).