4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal

C14H15F5O3 — CID 87889855

IUPAC4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
SMILESCOc1c(F)cc(F)cc1C(C)(C)CC(O)(C=O)C(F)(F)F
InChIInChI=1S/C14H15F5O3/c1-12(2,6-13(21,7-20)14(17,18)19)9-4-8(15)5-10(16)11(9)22-3/h4-5,7,21H,6H2,1-3H3
InChIKeyPWSSMSSBLDJVNB-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.13
Rot. Bonds5

About 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal

4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal (PubChem CID 87889855) has the molecular formula C14H15F5O3 and a molecular weight of 326.26 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal.

Molecular Properties

Compound Name4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
PubChem CID87889855
Molecular FormulaC14H15F5O3
Molecular Weight326.26 g/mol
Exact Mass326.09
IUPAC Name4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
SMILESCOc1c(F)cc(F)cc1C(C)(C)CC(O)(C=O)C(F)(F)F
InChIInChI=1S/C14H15F5O3/c1-12(2,6-13(21,7-20)14(17,18)19)9-4-8(15)5-10(16)11(9)22-3/h4-5,7,21H,6H2,1-3H3
InChIKeyPWSSMSSBLDJVNB-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
The IUPAC name of 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal (CID 87889855) is 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal.
What is the SMILES notation for 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
The canonical SMILES for 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal is COc1c(F)cc(F)cc1C(C)(C)CC(O)(C=O)C(F)(F)F.
What is the InChIKey of 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
The InChIKey is PWSSMSSBLDJVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5O3/c1-12(2,6-13(21,7-20)14(17,18)19)9-4-8(15)5-10(16)11(9)22-3/h4-5,7,21H,6H2,1-3H3.
What are the key properties of 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal has a molecular weight of 326.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal is sourced from PubChem (CID 87889855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).