2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol

C18H20ClFN2O2 — CID 135598129

IUPAC2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/C[C@H](c2c(F)cccc2Cl)N(C)C)c1
InChIInChI=1S/C18H20ClFN2O2/c1-22(2)16(18-14(19)5-4-6-15(18)20)11-21-10-12-9-13(24-3)7-8-17(12)23/h4-10,16,23H,11H2,1-3H3/b21-10+/t16-/m1/s1
InChIKeyFJNNFZUQZFBBSA-PPAWOMOGSA-N
MW350.82 g/mol
LogP3.92
Rot. Bonds6

About 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol

2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol (PubChem CID 135598129) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol
PubChem CID135598129
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/C[C@H](c2c(F)cccc2Cl)N(C)C)c1
InChIInChI=1S/C18H20ClFN2O2/c1-22(2)16(18-14(19)5-4-6-15(18)20)11-21-10-12-9-13(24-3)7-8-17(12)23/h4-10,16,23H,11H2,1-3H3/b21-10+/t16-/m1/s1
InChIKeyFJNNFZUQZFBBSA-PPAWOMOGSA-N
XLogP3.92
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757942
2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol
CID 135758010
2-[[(2R)-2-(diethylamino)-2-phenylethyl]iminomethyl]-4-methoxyphenol
CID 135758257
2-[(3-chlorophenyl)methyliminomethyl]-4-methoxyphenol
CID 135595429
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]ethyl]-dimethylazanium
CID 135598140
2-[[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]-4-methoxyphenol
CID 137231962
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775
[(2S)-1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135758068
[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 135597912
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598202
4-methoxy-2-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758319

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol?
The IUPAC name of 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol (CID 135598129) is 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol is COc1ccc(O)c(/C=N/C[C@H](c2c(F)cccc2Cl)N(C)C)c1.
What is the InChIKey of 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol?
The InChIKey is FJNNFZUQZFBBSA-PPAWOMOGSA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-22(2)16(18-14(19)5-4-6-15(18)20)11-21-10-12-9-13(24-3)7-8-17(12)23/h4-10,16,23H,11H2,1-3H3/b21-10+/t16-/m1/s1.
What are the key properties of 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol?
2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol has a molecular weight of 350.82 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]iminomethyl]-4-methoxyphenol is sourced from PubChem (CID 135598129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).