(2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal

C14H15Cl2F3O3 — CID 87219595

IUPAC(2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal
SMILESCC[C@H](C[C@@](O)(C=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1OC
InChIInChI=1S/C14H15Cl2F3O3/c1-3-8(6-13(21,7-20)14(17,18)19)9-4-5-10(15)11(16)12(9)22-2/h4-5,7-8,21H,3,6H2,1-2H3/t8-,13-/m1/s1
InChIKeyJYXLWAYGQKLDOS-AMIZOPFISA-N
MW359.17 g/mol
LogP4.38
Rot. Bonds6

About (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal

(2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal (PubChem CID 87219595) has the molecular formula C14H15Cl2F3O3 and a molecular weight of 359.17 g/mol. Its IUPAC name is (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal.

Molecular Properties

Compound Name(2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal
PubChem CID87219595
Molecular FormulaC14H15Cl2F3O3
Molecular Weight359.17 g/mol
Exact Mass358.04
IUPAC Name(2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal
SMILESCC[C@H](C[C@@](O)(C=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1OC
InChIInChI=1S/C14H15Cl2F3O3/c1-3-8(6-13(21,7-20)14(17,18)19)9-4-5-10(15)11(16)12(9)22-2/h4-5,7-8,21H,3,6H2,1-2H3/t8-,13-/m1/s1
InChIKeyJYXLWAYGQKLDOS-AMIZOPFISA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.38
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

4-(4-Chloro-5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 17985027
4-(3-Chloro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 17989128
3-[1-(3-Chloro-2-methoxyphenyl)-cyclohexyl]-2-hydroxy-2-(trifluoromethyl)propanal
CID 17989131
4-(3-Chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 17989137
(Rac.) 4-(3-chloro-2-methoxy-4-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 17989142
3,3,3-Trifluoro-2-[1-(3-chloro-2-methoxyphenyl)-cyclopropylmethyl]-2-hydroxy-propionaldehyde
CID 17989145
(Rac.) 4-(4-chloro-3-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 17989212
4-(4-Chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)-pentanal
CID 17989226
4-(3-Chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(1,1,2-trifluoroethyl)pentanal
CID 17989295
Methyl 3-[3,4-dichloro-2-(difluoromethoxy)phenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20274093
4-(5-Chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 21948894
4-(4-Chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 21948937

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal?
The IUPAC name of (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal (CID 87219595) is (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal.
What is the SMILES notation for (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal?
The canonical SMILES for (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal is CC[C@H](C[C@@](O)(C=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1OC.
What is the InChIKey of (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal?
The InChIKey is JYXLWAYGQKLDOS-AMIZOPFISA-N. The full InChI is InChI=1S/C14H15Cl2F3O3/c1-3-8(6-13(21,7-20)14(17,18)19)9-4-5-10(15)11(16)12(9)22-2/h4-5,7-8,21H,3,6H2,1-2H3/t8-,13-/m1/s1.
What are the key properties of (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal?
(2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal has a molecular weight of 359.17 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal is sourced from PubChem (CID 87219595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).