1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide

C15H13Cl2F4NO4 — CID 162338970

IUPAC1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide
SMILESOC(Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OC(F)F)c1.[OH-]
InChIInChI=1S/C15H11Cl2F4NO3.H2O/c16-9-5-22-6-10(17)8(9)4-11(23)7-1-2-12(24-14(18)19)13(3-7)25-15(20)21;/h1-3,5-6,11,14-15,23H,4H2;1H2
InChIKeyQYHHVRYTNYTRPE-UHFFFAOYSA-N
MW418.17 g/mol
LogP4.11
Rot. Bonds7

About 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide

1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide (PubChem CID 162338970) has the molecular formula C15H13Cl2F4NO4 and a molecular weight of 418.17 g/mol. Its IUPAC name is 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide.

Molecular Properties

Compound Name1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide
PubChem CID162338970
Molecular FormulaC15H13Cl2F4NO4
Molecular Weight418.17 g/mol
Exact Mass417.02
IUPAC Name1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide
SMILESOC(Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OC(F)F)c1.[OH-]
InChIInChI=1S/C15H11Cl2F4NO3.H2O/c16-9-5-22-6-10(17)8(9)4-11(23)7-1-2-12(24-14(18)19)13(3-7)25-15(20)21;/h1-3,5-6,11,14-15,23H,4H2;1H2
InChIKeyQYHHVRYTNYTRPE-UHFFFAOYSA-N
XLogP4.11
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide 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

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propoxyphenyl]ethanol
CID 90186728
(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethanol
CID 118033202
(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanol
CID 159814042
[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
CID 134323952
chloroform;cyclopenta-1,3-diene-1-carbonyl chloride;cyclopenta-1,3-diene-1-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1H-pyrrole-2-carboxylate;dichloro(methoxy)methane;dihydroxide
CID 158036269
1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol
CID 64564930
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetate hydroxide
CID 158416772
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-amino-1,3-dioxoisoindol-2-yl)acetate hydroxide
CID 162322135
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)azetidine-3-carboxylate hydroxide
CID 162310793
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-amino-4-methoxybenzoate
CID 140642646
(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol
CID 129109350
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 161341139

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide?
The IUPAC name of 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide (CID 162338970) is 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide.
What is the SMILES notation for 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide?
The canonical SMILES for 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide is OC(Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OC(F)F)c1.[OH-].
What is the InChIKey of 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide?
The InChIKey is QYHHVRYTNYTRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F4NO3.H2O/c16-9-5-22-6-10(17)8(9)4-11(23)7-1-2-12(24-14(18)19)13(3-7)25-15(20)21;/h1-3,5-6,11,14-15,23H,4H2;1H2.
What are the key properties of 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide?
1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide has a molecular weight of 418.17 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol hydroxide is sourced from PubChem (CID 162338970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).