2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol

C12H12BrF2NO2 — CID 155668078

IUPAC2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol
SMILESCOc1ccc(C2=CNC(O)(C(F)(F)Br)C2)cc1
InChIInChI=1S/C12H12BrF2NO2/c1-18-10-4-2-8(3-5-10)9-6-11(17,16-7-9)12(13,14)15/h2-5,7,16-17H,6H2,1H3
InChIKeyWRHAJHWZKLABTO-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.71
Rot. Bonds3

About 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol

2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol (PubChem CID 155668078) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol
PubChem CID155668078
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol
SMILESCOc1ccc(C2=CNC(O)(C(F)(F)Br)C2)cc1
InChIInChI=1S/C12H12BrF2NO2/c1-18-10-4-2-8(3-5-10)9-6-11(17,16-7-9)12(13,14)15/h2-5,7,16-17H,6H2,1H3
InChIKeyWRHAJHWZKLABTO-UHFFFAOYSA-N
XLogP2.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
CID 6934344
(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1364720
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
ethane;4-(4-methoxyphenyl)phenol
CID 161219857
2-(4-methoxyphenyl)-1H-azirine
CID 19098652
dimethyl 3-(4-methoxyphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10902346
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
(2R)-2-(4-methoxyphenyl)-2-(trifluoromethyl)aziridine
CID 102100873
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 59652493

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol?
The IUPAC name of 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol (CID 155668078) is 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol?
The canonical SMILES for 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol is COc1ccc(C2=CNC(O)(C(F)(F)Br)C2)cc1.
What is the InChIKey of 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol?
The InChIKey is WRHAJHWZKLABTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c1-18-10-4-2-8(3-5-10)9-6-11(17,16-7-9)12(13,14)15/h2-5,7,16-17H,6H2,1H3.
What are the key properties of 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol?
2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol has a molecular weight of 320.13 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]-4-(4-methoxyphenyl)-1,3-dihydropyrrol-2-ol is sourced from PubChem (CID 155668078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).