(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal

C14H17F3O3 — CID 129383802

IUPAC(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal
SMILESCOc1ccc(C(C)(C)C[C@](O)(C=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-12(2,8-13(19,9-18)14(15,16)17)10-4-6-11(20-3)7-5-10/h4-7,9,19H,8H2,1-3H3/t13-/m0/s1
InChIKeyIRQSXUSKHUAQFO-ZDUSSCGKSA-N
MW290.28 g/mol
LogP2.86
Rot. Bonds5

About (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal

(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal (PubChem CID 129383802) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal
PubChem CID129383802
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal
SMILESCOc1ccc(C(C)(C)C[C@](O)(C=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-12(2,8-13(19,9-18)14(15,16)17)10-4-6-11(20-3)7-5-10/h4-7,9,19H,8H2,1-3H3/t13-/m0/s1
InChIKeyIRQSXUSKHUAQFO-ZDUSSCGKSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,4-bis(4-methoxyphenyl)-4-methylpentan-2-yl]-4-methoxybenzene
CID 633671
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
N-[2-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 113090468
3-amino-1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-ol
CID 63083264
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
4-amino-3,3-difluoro-2-(4-methoxyphenyl)butan-2-ol
CID 105489048
1-methoxy-4-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzene
CID 156763937
1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen
CID 169244541
2-chloro-2-(4-methoxyphenyl)propanal
CID 174937779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal?
The IUPAC name of (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal (CID 129383802) is (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal.
What is the SMILES notation for (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal?
The canonical SMILES for (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal is COc1ccc(C(C)(C)C[C@](O)(C=O)C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal?
The InChIKey is IRQSXUSKHUAQFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-12(2,8-13(19,9-18)14(15,16)17)10-4-6-11(20-3)7-5-10/h4-7,9,19H,8H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal?
(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal has a molecular weight of 290.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal is sourced from PubChem (CID 129383802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).