4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal

C14H16ClF3O3 — CID 174466804

IUPAC4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
SMILESCOc1cc(C(C)(C)CC(O)(C=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H16ClF3O3/c1-12(2,7-13(20,8-19)14(16,17)18)9-4-5-10(15)11(6-9)21-3/h4-6,8,20H,7H2,1-3H3
InChIKeyCWVQUXLITDYIDR-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.51
Rot. Bonds5

About 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal

4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal (PubChem CID 174466804) has the molecular formula C14H16ClF3O3 and a molecular weight of 324.73 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
PubChem CID174466804
Molecular FormulaC14H16ClF3O3
Molecular Weight324.73 g/mol
Exact Mass324.07
IUPAC Name4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
SMILESCOc1cc(C(C)(C)CC(O)(C=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H16ClF3O3/c1-12(2,7-13(20,8-19)14(16,17)18)9-4-5-10(15)11(6-9)21-3/h4-6,8,20H,7H2,1-3H3
InChIKeyCWVQUXLITDYIDR-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 14350625
CID 14350625
CID 14350626
CID 14350626
CID 14350708
CID 14350708
CID 17985027
CID 17985027
CID 17989117
CID 17989117
CID 17989128
CID 17989128
CID 17989131
CID 17989131
CID 17989137
CID 17989137
CID 17989142
CID 17989142
CID 17989145
CID 17989145
CID 17989186
CID 17989186
CID 17989212
CID 17989212

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal (CID 174466804) is 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal is COc1cc(C(C)(C)CC(O)(C=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
The InChIKey is CWVQUXLITDYIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O3/c1-12(2,7-13(20,8-19)14(16,17)18)9-4-5-10(15)11(6-9)21-3/h4-6,8,20H,7H2,1-3H3.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal?
4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal has a molecular weight of 324.73 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal is sourced from PubChem (CID 174466804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).