(2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium

C16H20ClFNO2S+ — CID 2093335

IUPAC(2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium
SMILESC[NH+](Cc1c(F)cccc1Cl)C[C@H](O)COCc1cccs1
InChIInChI=1S/C16H19ClFNO2S/c1-19(9-14-15(17)5-2-6-16(14)18)8-12(20)10-21-11-13-4-3-7-22-13/h2-7,12,20H,8-11H2,1H3/p+1/t12-/m0/s1
InChIKeyJDEFWHOCXYAMLL-LBPRGKRZSA-O
MW344.86 g/mol
LogP2.13
Rot. Bonds8

About (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium

(2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium (PubChem CID 2093335) has the molecular formula C16H20ClFNO2S+ and a molecular weight of 344.86 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium
PubChem CID2093335
Molecular FormulaC16H20ClFNO2S+
Molecular Weight344.86 g/mol
Exact Mass344.09
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium
SMILESC[NH+](Cc1c(F)cccc1Cl)C[C@H](O)COCc1cccs1
InChIInChI=1S/C16H19ClFNO2S/c1-19(9-14-15(17)5-2-6-16(14)18)8-12(20)10-21-11-13-4-3-7-22-13/h2-7,12,20H,8-11H2,1H3/p+1/t12-/m0/s1
InChIKeyJDEFWHOCXYAMLL-LBPRGKRZSA-O
XLogP2.13
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-methylazanium
CID 2090776
1-(4-chlorophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412716
1-(5-chloro-2-fluoroanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60910138
1-(3-chloroanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60896435
(2S)-1-(4-chloro-5-methylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 97243258
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 4716146
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432724
1-[1-cyclopropylethyl(methyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110884814
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
3-ethyl-1-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]pentan-2-ol
CID 106285514
butyl-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-methylazanium
CID 2314449

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium (CID 2093335) is (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium is C[NH+](Cc1c(F)cccc1Cl)C[C@H](O)COCc1cccs1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium?
The InChIKey is JDEFWHOCXYAMLL-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H19ClFNO2S/c1-19(9-14-15(17)5-2-6-16(14)18)8-12(20)10-21-11-13-4-3-7-22-13/h2-7,12,20H,8-11H2,1H3/p+1/t12-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium has a molecular weight of 344.86 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-methylazanium is sourced from PubChem (CID 2093335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).