(2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium

C23H26F3N2+ — CID 7218502

IUPAC(2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
SMILESCC(C)C[NH+](Cc1ccc(F)cc1F)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C23H25F3N2/c1-17(2)13-27(15-19-7-10-21(25)12-23(19)26)16-22-4-3-11-28(22)14-18-5-8-20(24)9-6-18/h3-12,17H,13-16H2,1-2H3/p+1
InChIKeyMVHSKFVQGSLYSD-UHFFFAOYSA-O
MW387.47 g/mol
LogP4.19
Rot. Bonds8

About (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium

(2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium (PubChem CID 7218502) has the molecular formula C23H26F3N2+ and a molecular weight of 387.47 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
PubChem CID7218502
Molecular FormulaC23H26F3N2+
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Name(2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
SMILESCC(C)C[NH+](Cc1ccc(F)cc1F)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C23H25F3N2/c1-17(2)13-27(15-19-7-10-21(25)12-23(19)26)16-22-4-3-11-28(22)14-18-5-8-20(24)9-6-18/h3-12,17H,13-16H2,1-2H3/p+1
InChIKeyMVHSKFVQGSLYSD-UHFFFAOYSA-O
XLogP4.19
TPSA9.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
CID 7231466
(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium
CID 7482493
(2R)-N-[(4-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutan-2-amine
CID 93116782
[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
CID 7411933
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(1-phenylethyl)cyclopropanamine
CID 42797077
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 107883300
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
CID 7297443
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7397612
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylethanamine
CID 79102847
N-[[1-[(3,5-difluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 105405116

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
The IUPAC name of (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium (CID 7218502) is (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium.
What is the SMILES notation for (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
The canonical SMILES for (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium is CC(C)C[NH+](Cc1ccc(F)cc1F)Cc1cccn1Cc1ccc(F)cc1.
What is the InChIKey of (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
The InChIKey is MVHSKFVQGSLYSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25F3N2/c1-17(2)13-27(15-19-7-10-21(25)12-23(19)26)16-22-4-3-11-28(22)14-18-5-8-20(24)9-6-18/h3-12,17H,13-16H2,1-2H3/p+1.
What are the key properties of (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium?
(2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium has a molecular weight of 387.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium is sourced from PubChem (CID 7218502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).