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

C13H14ClF3O3 — CID 174580312

IUPAC4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal
SMILESCOc1cccc(C(C)CC(O)(C=O)C(F)(F)F)c1Cl
InChIInChI=1S/C13H14ClF3O3/c1-8(6-12(19,7-18)13(15,16)17)9-4-3-5-10(20-2)11(9)14/h3-5,7-8,19H,6H2,1-2H3
InChIKeyXUGHXIOBLFSUMR-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.33
Rot. Bonds5

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

4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal (PubChem CID 174580312) has the molecular formula C13H14ClF3O3 and a molecular weight of 310.70 g/mol. Its IUPAC name is 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal.

Molecular Properties

Compound Name4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal
PubChem CID174580312
Molecular FormulaC13H14ClF3O3
Molecular Weight310.70 g/mol
Exact Mass310.06
IUPAC Name4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal
SMILESCOc1cccc(C(C)CC(O)(C=O)C(F)(F)F)c1Cl
InChIInChI=1S/C13H14ClF3O3/c1-8(6-12(19,7-18)13(15,16)17)9-4-3-5-10(20-2)11(9)14/h3-5,7-8,19H,6H2,1-2H3
InChIKeyXUGHXIOBLFSUMR-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.33
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

(1S)-1-(2-chloro-3-methoxyphenyl)ethanol
CID 124638298
3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
CID 156764449
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
6,6,6-trifluoro-5-(2-methoxyphenyl)-3-methylhex-1-en-3-ol
CID 101034644
1-(2-chloro-3-methoxyphenyl)butan-1-amine
CID 86262887
5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
CID 68774326
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162
1-[[2-(1-fluoroethyl)-6-methoxyphenyl]methyl]cyclopropan-1-ol
CID 117322144
N-[(2S)-1-(2-chloro-3-methoxyphenyl)propan-2-yl]formamide
CID 125472898
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156
2,2,2-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 81387957

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal?
The IUPAC name of 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal (CID 174580312) is 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal.
What is the SMILES notation for 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal?
The canonical SMILES for 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal is COc1cccc(C(C)CC(O)(C=O)C(F)(F)F)c1Cl.
What is the InChIKey of 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal?
The InChIKey is XUGHXIOBLFSUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3/c1-8(6-12(19,7-18)13(15,16)17)9-4-3-5-10(20-2)11(9)14/h3-5,7-8,19H,6H2,1-2H3.
What are the key properties of 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal?
4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal has a molecular weight of 310.70 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentanal is sourced from PubChem (CID 174580312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).