(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal

C11H11FO — CID 131352523

IUPAC(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C/c1ccc(C)c(F)c1
InChIInChI=1S/C11H11FO/c1-8(7-13)5-10-4-3-9(2)11(12)6-10/h3-7H,1-2H3/b8-5-
InChIKeyJNBXRHCWHGATKG-YVMONPNESA-N
MW178.21 g/mol
LogP2.74
Rot. Bonds2

About (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal

(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal (PubChem CID 131352523) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal
PubChem CID131352523
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C/c1ccc(C)c(F)c1
InChIInChI=1S/C11H11FO/c1-8(7-13)5-10-4-3-9(2)11(12)6-10/h3-7H,1-2H3/b8-5-
InChIKeyJNBXRHCWHGATKG-YVMONPNESA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal?
The IUPAC name of (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal (CID 131352523) is (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal.
What is the SMILES notation for (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal?
The canonical SMILES for (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal is C/C(C=O)=C/c1ccc(C)c(F)c1.
What is the InChIKey of (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal?
The InChIKey is JNBXRHCWHGATKG-YVMONPNESA-N. The full InChI is InChI=1S/C11H11FO/c1-8(7-13)5-10-4-3-9(2)11(12)6-10/h3-7H,1-2H3/b8-5-.
What are the key properties of (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal?
(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal has a molecular weight of 178.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal is sourced from PubChem (CID 131352523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).