(Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one

C18H20F3NO — CID 143763199

IUPAC(Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one
SMILESC/C=C(\N=C(C)\C(=C/C(=C\C)C1=CCC=C1)C(F)(F)F)C(C)=O
InChIInChI=1S/C18H20F3NO/c1-5-14(15-9-7-8-10-15)11-16(18(19,20)21)12(3)22-17(6-2)13(4)23/h5-7,9-11H,8H2,1-4H3/b14-5+,16-11+,17-6-,22-12+
InChIKeyDVGXSHVECJHEPQ-CAHHCAKBSA-N
MW323.36 g/mol
LogP5.26
Rot. Bonds5

About (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one

(Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one (PubChem CID 143763199) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one
PubChem CID143763199
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name(Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one
SMILESC/C=C(\N=C(C)\C(=C/C(=C\C)C1=CCC=C1)C(F)(F)F)C(C)=O
InChIInChI=1S/C18H20F3NO/c1-5-14(15-9-7-8-10-15)11-16(18(19,20)21)12(3)22-17(6-2)13(4)23/h5-7,9-11H,8H2,1-4H3/b14-5+,16-11+,17-6-,22-12+
InChIKeyDVGXSHVECJHEPQ-CAHHCAKBSA-N
XLogP5.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.36
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one?
The IUPAC name of (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one (CID 143763199) is (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one.
What is the SMILES notation for (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one?
The canonical SMILES for (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one is C/C=C(\N=C(C)\C(=C/C(=C\C)C1=CCC=C1)C(F)(F)F)C(C)=O.
What is the InChIKey of (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one?
The InChIKey is DVGXSHVECJHEPQ-CAHHCAKBSA-N. The full InChI is InChI=1S/C18H20F3NO/c1-5-14(15-9-7-8-10-15)11-16(18(19,20)21)12(3)22-17(6-2)13(4)23/h5-7,9-11H,8H2,1-4H3/b14-5+,16-11+,17-6-,22-12+.
What are the key properties of (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one?
(Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one has a molecular weight of 323.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]pent-3-en-2-one is sourced from PubChem (CID 143763199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).