[(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium

C11H7F4O3+ — CID 162584883

IUPAC[(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium
SMILES[H]/[O+]=C(C(=C\C(=O)O)/c1ccc(F)cc1)\C(F)(F)F
InChIInChI=1S/C11H6F4O3/c12-7-3-1-6(2-4-7)8(5-9(16)17)10(18)11(13,14)15/h1-5H,(H,16,17)/p+1/b8-5-
InChIKeyRJTAWTVREYSGCG-YVMONPNESA-O
MW263.17 g/mol
LogP2.40
Rot. Bonds3

About [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium

[(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium (PubChem CID 162584883) has the molecular formula C11H7F4O3+ and a molecular weight of 263.17 g/mol. Its IUPAC name is [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium.

Molecular Properties

Compound Name[(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium
PubChem CID162584883
Molecular FormulaC11H7F4O3+
Molecular Weight263.17 g/mol
Exact Mass263.03
IUPAC Name[(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium
SMILES[H]/[O+]=C(C(=C\C(=O)O)/c1ccc(F)cc1)\C(F)(F)F
InChIInChI=1S/C11H6F4O3/c12-7-3-1-6(2-4-7)8(5-9(16)17)10(18)11(13,14)15/h1-5H,(H,16,17)/p+1/b8-5-
InChIKeyRJTAWTVREYSGCG-YVMONPNESA-O
XLogP2.40
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
CID 7147433
2-(4-fluorophenyl)-3-hydroxyprop-2-enoic acid
CID 70352167
2-(4-fluorophenyl)-4-oxopent-2-enoic acid
CID 142782295
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 87803480
4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 57141144
(E)-but-2-enedioic acid;4-fluorobenzamide
CID 69010186
(Z)-2-(4-iodophenyl)but-2-enedioic acid
CID 138690154
[2-(4-fluorophenyl)-3-hydroxyprop-2-enoyl]azanium
CID 163849834
(E)-3-cyclohexyl-3-(4-fluorophenyl)prop-2-enoic acid
CID 51712108
(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
CID 91927248
(Z)-4-(2,4-difluorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 22400699
1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one
CID 163213333

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium?
The IUPAC name of [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium (CID 162584883) is [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium.
What is the SMILES notation for [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium?
The canonical SMILES for [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium is [H]/[O+]=C(C(=C\C(=O)O)/c1ccc(F)cc1)\C(F)(F)F.
What is the InChIKey of [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium?
The InChIKey is RJTAWTVREYSGCG-YVMONPNESA-O. The full InChI is InChI=1S/C11H6F4O3/c12-7-3-1-6(2-4-7)8(5-9(16)17)10(18)11(13,14)15/h1-5H,(H,16,17)/p+1/b8-5-.
What are the key properties of [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium?
[(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium has a molecular weight of 263.17 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-carboxy-1,1,1-trifluoro-3-(4-fluorophenyl)but-3-en-2-ylidene]oxidanium is sourced from PubChem (CID 162584883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).