5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal

C18H17F3O — CID 143082498

IUPAC5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal
SMILESO=CCCCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O/c19-18(20,21)17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-2-1-3-13-22/h5-13H,1-4H2
InChIKeyVCGIVCSHAQKVIR-UHFFFAOYSA-N
MW306.33 g/mol
LogP5.28
Rot. Bonds6

About 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal

5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal (PubChem CID 143082498) has the molecular formula C18H17F3O and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal.

Molecular Properties

Compound Name5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal
PubChem CID143082498
Molecular FormulaC18H17F3O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal
SMILESO=CCCCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O/c19-18(20,21)17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-2-1-3-13-22/h5-13H,1-4H2
InChIKeyVCGIVCSHAQKVIR-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Lilial
CID 228987
Cyclamen aldehyde
CID 517827
2-Methyl-3-(p-tolyl)propanal
CID 95594
Bourgeonal
CID 64832
Lilac acetaldehyde
CID 61006
3-Phenyl-4-pentenal
CID 61243
p-Isopropylphenylacetaldehyde
CID 61359
Cuminyl acetaldehyde
CID 62654
2-(p-Tolyl)propanal
CID 60990
(1,1'-Biphenyl)-4-carboxaldehyde
CID 76689
Diphenylacetaldehyde
CID 13696
Ethyl 2,2-dimethylhydrocinnamal
CID 105513

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal?
The IUPAC name of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal (CID 143082498) is 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal.
What is the SMILES notation for 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal?
The canonical SMILES for 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal is O=CCCCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal?
The InChIKey is VCGIVCSHAQKVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O/c19-18(20,21)17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-2-1-3-13-22/h5-13H,1-4H2.
What are the key properties of 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal?
5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal has a molecular weight of 306.33 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal is sourced from PubChem (CID 143082498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).