(2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium

C16H18ClFNO2+ — CID 2382038

IUPAC(2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccccc1Cl)COc1ccc(F)cc1
InChIInChI=1S/C16H17ClFNO2/c17-16-4-2-1-3-12(16)9-19-10-14(20)11-21-15-7-5-13(18)6-8-15/h1-8,14,19-20H,9-11H2/p+1/t14-/m0/s1
InChIKeyQZZDYSMUPQAWBP-AWEZNQCLSA-O
MW310.78 g/mol
LogP1.98
Rot. Bonds7

About (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium

(2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium (PubChem CID 2382038) has the molecular formula C16H18ClFNO2+ and a molecular weight of 310.78 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium
PubChem CID2382038
Molecular FormulaC16H18ClFNO2+
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name(2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccccc1Cl)COc1ccc(F)cc1
InChIInChI=1S/C16H17ClFNO2/c17-16-4-2-1-3-12(16)9-19-10-14(20)11-21-15-7-5-13(18)6-8-15/h1-8,14,19-20H,9-11H2/p+1/t14-/m0/s1
InChIKeyQZZDYSMUPQAWBP-AWEZNQCLSA-O
XLogP1.98
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 2077749
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1-(3-chloro-2-fluorophenyl)-3-(4-chlorophenoxy)propan-2-ol
CID 102867534
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
1-(4-chlorophenoxy)-3-[(2-chlorophenyl)methylamino]propan-2-ol
CID 60635463
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
1-(2,3-dichlorophenyl)-3-phenoxypropan-2-ol
CID 107308124
[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-prop-2-ynylazanium
CID 2560126
(2-chlorophenyl)methyl-[(2S)-2-(4-fluorophenyl)-2-hydroxy-2-phenylethyl]azanium
CID 7097563
[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium
CID 2127391
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 132709165

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium?
The IUPAC name of (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium (CID 2382038) is (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium.
What is the SMILES notation for (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium?
The canonical SMILES for (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium is O[C@@H](C[NH2+]Cc1ccccc1Cl)COc1ccc(F)cc1.
What is the InChIKey of (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium?
The InChIKey is QZZDYSMUPQAWBP-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H17ClFNO2/c17-16-4-2-1-3-12(16)9-19-10-14(20)11-21-15-7-5-13(18)6-8-15/h1-8,14,19-20H,9-11H2/p+1/t14-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium?
(2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium has a molecular weight of 310.78 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]azanium is sourced from PubChem (CID 2382038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).