3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal

C16H15F3O — CID 87754132

IUPAC3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal
SMILESO=CCCC1(C(F)(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H15F3O/c17-16(18,19)15(9-4-12-20)10-7-14(8-11-15)13-5-2-1-3-6-13/h1-3,5-8,10,12H,4,9,11H2
InChIKeyWRKKENVSFUIDKL-UHFFFAOYSA-N
MW280.29 g/mol
LogP4.56
Rot. Bonds4

About 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal

3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal (PubChem CID 87754132) has the molecular formula C16H15F3O and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal.

Molecular Properties

Compound Name3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal
PubChem CID87754132
Molecular FormulaC16H15F3O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal
SMILESO=CCCC1(C(F)(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H15F3O/c17-16(18,19)15(9-4-12-20)10-7-14(8-11-15)13-5-2-1-3-6-13/h1-3,5-8,10,12H,4,9,11H2
InChIKeyWRKKENVSFUIDKL-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal?
The IUPAC name of 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal (CID 87754132) is 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal.
What is the SMILES notation for 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal?
The canonical SMILES for 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal is O=CCCC1(C(F)(F)F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal?
The InChIKey is WRKKENVSFUIDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O/c17-16(18,19)15(9-4-12-20)10-7-14(8-11-15)13-5-2-1-3-6-13/h1-3,5-8,10,12H,4,9,11H2.
What are the key properties of 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal?
3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal has a molecular weight of 280.29 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal is sourced from PubChem (CID 87754132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).