(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one

C14H13F3O — CID 141194637

IUPAC(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
SMILESC/C=C/C=C(\C(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O/c1-3-4-5-13(10(2)18)11-6-8-12(9-7-11)14(15,16)17/h3-9H,1-2H3/b4-3+,13-5+
InChIKeyIZXIEHCZGRHDCJ-HJSZHNSDSA-N
MW254.25 g/mol
LogP4.25
Rot. Bonds3

About (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one

(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one (PubChem CID 141194637) has the molecular formula C14H13F3O and a molecular weight of 254.25 g/mol. Its IUPAC name is (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
PubChem CID141194637
Molecular FormulaC14H13F3O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
SMILESC/C=C/C=C(\C(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O/c1-3-4-5-13(10(2)18)11-6-8-12(9-7-11)14(15,16)17/h3-9H,1-2H3/b4-3+,13-5+
InChIKeyIZXIEHCZGRHDCJ-HJSZHNSDSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 140823671
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 88787675
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexa-2,4-dienamide
CID 102603438
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186
ethane;1-[(2Z,4E)-4-methoxyhexa-2,4-dien-3-yl]-4-(trifluoromethyl)benzene;N-methylmethanamine
CID 142535486

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one (CID 141194637) is (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one is C/C=C/C=C(\C(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one?
The InChIKey is IZXIEHCZGRHDCJ-HJSZHNSDSA-N. The full InChI is InChI=1S/C14H13F3O/c1-3-4-5-13(10(2)18)11-6-8-12(9-7-11)14(15,16)17/h3-9H,1-2H3/b4-3+,13-5+.
What are the key properties of (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one?
(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one has a molecular weight of 254.25 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one is sourced from PubChem (CID 141194637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).