(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine

C21H30F3N — CID 139541456

IUPAC(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine
SMILESC=C/C(=C\C=C(/CC1C=C(C)C(C)=C1)C(C)(C)CN(C)C)C(F)(F)F
InChIInChI=1S/C21H30F3N/c1-8-18(21(22,23)24)9-10-19(20(4,5)14-25(6)7)13-17-11-15(2)16(3)12-17/h8-12,17H,1,13-14H2,2-7H3/b18-9+,19-10+
InChIKeyICFMLUIJPZIWCD-VNIJRHKQSA-N
MW353.47 g/mol
LogP6.09
Rot. Bonds7

About (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine

(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine (PubChem CID 139541456) has the molecular formula C21H30F3N and a molecular weight of 353.47 g/mol. Its IUPAC name is (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine.

Molecular Properties

Compound Name(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine
PubChem CID139541456
Molecular FormulaC21H30F3N
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine
SMILESC=C/C(=C\C=C(/CC1C=C(C)C(C)=C1)C(C)(C)CN(C)C)C(F)(F)F
InChIInChI=1S/C21H30F3N/c1-8-18(21(22,23)24)9-10-19(20(4,5)14-25(6)7)13-17-11-15(2)16(3)12-17/h8-12,17H,1,13-14H2,2-7H3/b18-9+,19-10+
InChIKeyICFMLUIJPZIWCD-VNIJRHKQSA-N
XLogP6.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine?
The IUPAC name of (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine (CID 139541456) is (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine.
What is the SMILES notation for (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine?
The canonical SMILES for (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine is C=C/C(=C\C=C(/CC1C=C(C)C(C)=C1)C(C)(C)CN(C)C)C(F)(F)F.
What is the InChIKey of (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine?
The InChIKey is ICFMLUIJPZIWCD-VNIJRHKQSA-N. The full InChI is InChI=1S/C21H30F3N/c1-8-18(21(22,23)24)9-10-19(20(4,5)14-25(6)7)13-17-11-15(2)16(3)12-17/h8-12,17H,1,13-14H2,2-7H3/b18-9+,19-10+.
What are the key properties of (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine?
(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine has a molecular weight of 353.47 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine is sourced from PubChem (CID 139541456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).