(2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium

C17H18Cl3FNO2+ — CID 2090776

IUPAC(2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
SMILESC[NH+](Cc1c(F)cccc1Cl)C[C@H](O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl3FNO2/c1-22(9-12-13(18)4-3-7-16(12)21)8-11(23)10-24-17-14(19)5-2-6-15(17)20/h2-7,11,23H,8-10H2,1H3/p+1/t11-/m0/s1
InChIKeyORKBEDJZPIFANR-NSHDSACASA-O
MW393.69 g/mol
LogP3.24
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium

(2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium (PubChem CID 2090776) has the molecular formula C17H18Cl3FNO2+ and a molecular weight of 393.69 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
PubChem CID2090776
Molecular FormulaC17H18Cl3FNO2+
Molecular Weight393.69 g/mol
Exact Mass392.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
SMILESC[NH+](Cc1c(F)cccc1Cl)C[C@H](O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl3FNO2/c1-22(9-12-13(18)4-3-7-16(12)21)8-11(23)10-24-17-14(19)5-2-6-15(17)20/h2-7,11,23H,8-10H2,1H3/p+1/t11-/m0/s1
InChIKeyORKBEDJZPIFANR-NSHDSACASA-O
XLogP3.24
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium with MolForge

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Related Compounds

(2-chloro-6-fluorophenyl)methyl-[(2R)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium
CID 2093337
(2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium
CID 2093335
(2S)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 2090777
1-(2-chloro-6-fluorophenyl)-3-phenoxypropan-2-ol
CID 55104112
(2-chloro-6-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-methylazanium
CID 6938049
1-(2,6-dichlorophenoxy)propan-2-ol
CID 65277723
(2-chloro-6-fluorophenyl)methyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197230
1-(2-chloro-6-fluorophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 83050665
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197307
(2,6-dichlorophenyl)methyl-[(2R)-2-hydroxy-2-phenylethyl]-methylazanium
CID 6938206
1-(2,6-dichlorophenoxy)-3-(3-ethylpentan-3-ylamino)propan-2-ol
CID 65039959

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium (CID 2090776) is (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium is C[NH+](Cc1c(F)cccc1Cl)C[C@H](O)COc1c(Cl)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium?
The InChIKey is ORKBEDJZPIFANR-NSHDSACASA-O. The full InChI is InChI=1S/C17H17Cl3FNO2/c1-22(9-12-13(18)4-3-7-16(12)21)8-11(23)10-24-17-14(19)5-2-6-15(17)20/h2-7,11,23H,8-10H2,1H3/p+1/t11-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium has a molecular weight of 393.69 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium is sourced from PubChem (CID 2090776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).