2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H17F7N2O — CID 13371344

IUPAC2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCN(C)c1ccc(-c2[nH]c(C(O)(C(F)(F)F)C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17F7N2O/c1-30(2)15-9-5-13(6-10-15)18-16(12-3-7-14(22)8-4-12)11-17(29-18)19(31,20(23,24)25)21(26,27)28/h3-11,29,31H,1-2H3
InChIKeyKKWWQAPOJLROKY-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.87
Rot. Bonds4

About 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 13371344) has the molecular formula C21H17F7N2O and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID13371344
Molecular FormulaC21H17F7N2O
Molecular Weight446.37 g/mol
Exact Mass446.12
IUPAC Name2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCN(C)c1ccc(-c2[nH]c(C(O)(C(F)(F)F)C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17F7N2O/c1-30(2)15-9-5-13(6-10-15)18-16(12-3-7-14(22)8-4-12)11-17(29-18)19(31,20(23,24)25)21(26,27)28/h3-11,29,31H,1-2H3
InChIKeyKKWWQAPOJLROKY-UHFFFAOYSA-N
XLogP5.87
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

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2-(3-methyl-5-(trifluoromethyl)-1H-indol-2-yl)propan-2-ol
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2-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]propan-2-ol
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CID 25058299
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3-ethyl-2-(1-hydroxycyclohexyl)-1H-indole-5-carbonitrile
CID 24747938
1-(3-ethyl-6-(trifluoromethyl)-1H-indol-2-yl)cyclohexanol
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1-(3-ethyl-5-(trifluoromethyl)-1H-indol-2-yl)cyclohexanol
CID 24794050
2-[6-fluoranyl-2-(2-oxidanylpropan-2-yl)-1H-indol-3-yl]propan-2-ol
CID 24819161
1-[3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]cyclohexan-1-ol
CID 25058296

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 13371344) is 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CN(C)c1ccc(-c2[nH]c(C(O)(C(F)(F)F)C(F)(F)F)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is KKWWQAPOJLROKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7N2O/c1-30(2)15-9-5-13(6-10-15)18-16(12-3-7-14(22)8-4-12)11-17(29-18)19(31,20(23,24)25)21(26,27)28/h3-11,29,31H,1-2H3.
What are the key properties of 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 446.37 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 13371344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).