2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal

C15H17FO — CID 90770571

IUPAC2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal
SMILESCC=CC(=CC)c1ccc(C(C)C=O)cc1F
InChIInChI=1S/C15H17FO/c1-4-6-12(5-2)14-8-7-13(9-15(14)16)11(3)10-17/h4-11H,1-3H3
InChIKeyYMFIVSMARJHHQU-UHFFFAOYSA-N
MW232.30 g/mol
LogP4.11
Rot. Bonds4

About 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal

2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal (PubChem CID 90770571) has the molecular formula C15H17FO and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal.

Molecular Properties

Compound Name2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal
PubChem CID90770571
Molecular FormulaC15H17FO
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal
SMILESCC=CC(=CC)c1ccc(C(C)C=O)cc1F
InChIInChI=1S/C15H17FO/c1-4-6-12(5-2)14-8-7-13(9-15(14)16)11(3)10-17/h4-11H,1-3H3
InChIKeyYMFIVSMARJHHQU-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal
CID 143928423
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CID 134639403
2-[4-(chloromethyl)-3-fluorophenyl]propanal
CID 134639738
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
2-(3-fluorophenyl)propanal
CID 20610109
acetylene;1,4-difluoro-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene
CID 143262022
2-[4-fluoro-3-(trifluoromethoxy)phenyl]propanal
CID 174601594
2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
CID 134639958
2-[3-chloro-4-(4-chloro-2-fluorophenyl)phenyl]propanal
CID 21406797
(2R)-2-(3-methylphenyl)propanal
CID 15372593
(2S)-2-(3-methylphenyl)propanal
CID 124547254
2-(4-amino-3-methylphenyl)propanal
CID 88582796

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal?
The IUPAC name of 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal (CID 90770571) is 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal.
What is the SMILES notation for 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal?
The canonical SMILES for 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal is CC=CC(=CC)c1ccc(C(C)C=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal?
The InChIKey is YMFIVSMARJHHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO/c1-4-6-12(5-2)14-8-7-13(9-15(14)16)11(3)10-17/h4-11H,1-3H3.
What are the key properties of 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal?
2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal has a molecular weight of 232.30 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal is sourced from PubChem (CID 90770571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).