[1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol

C29H29F3N2O — CID 122380267

IUPAC[1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
SMILESCCN(CC)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29F3N2O/c1-3-33(4-2)21-22-13-11-18-25(29(30,31)32)27(22)34-20-12-19-26(34)28(35,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-20,35H,3-4,21H2,1-2H3
InChIKeyJCHWZFJOVHWEDW-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.62
Rot. Bonds8

About [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol

[1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol (PubChem CID 122380267) has the molecular formula C29H29F3N2O and a molecular weight of 478.56 g/mol. Its IUPAC name is [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
PubChem CID122380267
Molecular FormulaC29H29F3N2O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name[1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
SMILESCCN(CC)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29F3N2O/c1-3-33(4-2)21-22-13-11-18-25(29(30,31)32)27(22)34-20-12-19-26(34)28(35,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-20,35H,3-4,21H2,1-2H3
InChIKeyJCHWZFJOVHWEDW-UHFFFAOYSA-N
XLogP6.62
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The IUPAC name of [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol (CID 122380267) is [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol.
What is the SMILES notation for [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The canonical SMILES for [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol is CCN(CC)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The InChIKey is JCHWZFJOVHWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O/c1-3-33(4-2)21-22-13-11-18-25(29(30,31)32)27(22)34-20-12-19-26(34)28(35,23-14-7-5-8-15-23)24-16-9-6-10-17-24/h5-20,35H,3-4,21H2,1-2H3.
What are the key properties of [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
[1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol has a molecular weight of 478.56 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diethylaminomethyl)-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol is sourced from PubChem (CID 122380267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).