2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole

C21H20F3NO — CID 154485723

IUPAC2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(CCOCc2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F3NO/c1-16-11-12-18(13-14-26-15-17-7-3-2-4-8-17)25(16)20-10-6-5-9-19(20)21(22,23)24/h2-12H,13-15H2,1H3
InChIKeyCXRQSMYRGHKTPY-UHFFFAOYSA-N
MW359.39 g/mol
LogP5.56
Rot. Bonds6

About 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole

2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole (PubChem CID 154485723) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole
PubChem CID154485723
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(CCOCc2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F3NO/c1-16-11-12-18(13-14-26-15-17-7-3-2-4-8-17)25(16)20-10-6-5-9-19(20)21(22,23)24/h2-12H,13-15H2,1H3
InChIKeyCXRQSMYRGHKTPY-UHFFFAOYSA-N
XLogP5.56
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-Benzyloxy-propyl)-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44351171
benzyl (5E)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 136227299
N-benzyloxy-1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]methanimine
CID 6323688
N-benzyloxy-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methanimine
CID 16077223
1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N-[(4-fluorophenyl)methoxy]methanimine
CID 16077224
1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine
CID 16077229
N-benzyloxy-1-[2-ethyl-1-(4-fluorophenyl)-5-methyl-pyrrol-3-yl]methanimine
CID 16077231
N-benzyloxy-1-[5-ethyl-1-(4-fluorophenyl)-2-methyl-pyrrol-3-yl]methanimine
CID 16077232
(Z)-N-(benzyloxy)-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanimine
CID 5968396
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine
CID 127045831
(Z)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine
CID 134132851
(Z)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-phenylmethoxymethanimine
CID 134144226

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole (CID 154485723) is 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole is Cc1ccc(CCOCc2ccccc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is CXRQSMYRGHKTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-16-11-12-18(13-14-26-15-17-7-3-2-4-8-17)25(16)20-10-6-5-9-19(20)21(22,23)24/h2-12H,13-15H2,1H3.
What are the key properties of 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole?
2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 359.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-phenylmethoxyethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 154485723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).