(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid

C13H15FO2 — CID 87902667

IUPAC(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)/C(=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H15FO2/c1-13(2,3)11(12(15)16)8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,16)/b11-8+
InChIKeyCDRVOKJQHISTKK-DHZHZOJOSA-N
MW222.26 g/mol
LogP3.34
Rot. Bonds2

About (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid

(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid (PubChem CID 87902667) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid
PubChem CID87902667
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)/C(=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H15FO2/c1-13(2,3)11(12(15)16)8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,16)/b11-8+
InChIKeyCDRVOKJQHISTKK-DHZHZOJOSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 67317624
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol
CID 70130981
(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83952444
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enamide
CID 143272339
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
CID 139998466
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
1-fluoro-3-[(E)-2,3,3,3-tetrafluoroprop-1-enyl]benzene
CID 165485333
(Z)-2-(2,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952415

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid?
The IUPAC name of (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid (CID 87902667) is (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid is CC(C)(C)/C(=C/c1cccc(F)c1)C(=O)O.
What is the InChIKey of (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid?
The InChIKey is CDRVOKJQHISTKK-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H15FO2/c1-13(2,3)11(12(15)16)8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,16)/b11-8+.
What are the key properties of (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid?
(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid has a molecular weight of 222.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87902667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).