[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium

C19H28FN2O+ — CID 7231466

IUPAC[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
SMILESCC(C)C[NH+](Cc1cccn1Cc1ccccc1F)C[C@H](C)O
InChIInChI=1S/C19H27FN2O/c1-15(2)11-21(12-16(3)23)14-18-8-6-10-22(18)13-17-7-4-5-9-19(17)20/h4-10,15-16,23H,11-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyCWGHSTBPUCRTGW-INIZCTEOSA-O
MW319.44 g/mol
LogP2.10
Rot. Bonds8

About [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium (PubChem CID 7231466) has the molecular formula C19H28FN2O+ and a molecular weight of 319.44 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
PubChem CID7231466
Molecular FormulaC19H28FN2O+
Molecular Weight319.44 g/mol
Exact Mass319.22
IUPAC Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
SMILESCC(C)C[NH+](Cc1cccn1Cc1ccccc1F)C[C@H](C)O
InChIInChI=1S/C19H27FN2O/c1-15(2)11-21(12-16(3)23)14-18-8-6-10-22(18)13-17-7-4-5-9-19(17)20/h4-10,15-16,23H,11-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyCWGHSTBPUCRTGW-INIZCTEOSA-O
XLogP2.10
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium
CID 7202074
[(2S)-2-hydroxypropyl]-(3-methylbutyl)-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7364052
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7231467
cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
CID 7202066
1-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]propan-2-ol
CID 42794741
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
(2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
CID 7218502
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 42794758
cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium
CID 7207207
(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium
CID 7482493

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium?
The IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium (CID 7231466) is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium is CC(C)C[NH+](Cc1cccn1Cc1ccccc1F)C[C@H](C)O.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium?
The InChIKey is CWGHSTBPUCRTGW-INIZCTEOSA-O. The full InChI is InChI=1S/C19H27FN2O/c1-15(2)11-21(12-16(3)23)14-18-8-6-10-22(18)13-17-7-4-5-9-19(17)20/h4-10,15-16,23H,11-14H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium?
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium has a molecular weight of 319.44 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium is sourced from PubChem (CID 7231466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).