(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal

C12H10F4O — CID 115350737

IUPAC(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal
SMILESCC/C(C=O)=C/c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F4O/c1-2-8(7-17)3-9-4-10(12(14,15)16)6-11(13)5-9/h3-7H,2H2,1H3/b8-3-
InChIKeyRQLNZNSGFMSDFH-BAQGIRSFSA-N
MW246.20 g/mol
LogP3.84
Rot. Bonds3

About (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal

(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal (PubChem CID 115350737) has the molecular formula C12H10F4O and a molecular weight of 246.20 g/mol. Its IUPAC name is (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal.

Molecular Properties

Compound Name(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal
PubChem CID115350737
Molecular FormulaC12H10F4O
Molecular Weight246.20 g/mol
Exact Mass246.07
IUPAC Name(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal
SMILESCC/C(C=O)=C/c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F4O/c1-2-8(7-17)3-9-4-10(12(14,15)16)6-11(13)5-9/h3-7H,2H2,1H3/b8-3-
InChIKeyRQLNZNSGFMSDFH-BAQGIRSFSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 53.84
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 (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal?
The IUPAC name of (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal (CID 115350737) is (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal.
What is the SMILES notation for (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal?
The canonical SMILES for (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal is CC/C(C=O)=C/c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal?
The InChIKey is RQLNZNSGFMSDFH-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H10F4O/c1-2-8(7-17)3-9-4-10(12(14,15)16)6-11(13)5-9/h3-7H,2H2,1H3/b8-3-.
What are the key properties of (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal?
(2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal has a molecular weight of 246.20 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]butanal is sourced from PubChem (CID 115350737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).