4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol

C18H14F3NO — CID 22387488

IUPAC4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol
SMILESCc1ccc(-c2ccc(O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO/c1-12-2-11-17(13-3-9-16(23)10-4-13)22(12)15-7-5-14(6-8-15)18(19,20)21/h2-11,23H,1H3
InChIKeyBQTFBPFXVDKGDI-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.18
Rot. Bonds2

About 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol

4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol (PubChem CID 22387488) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol
PubChem CID22387488
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol
SMILESCc1ccc(-c2ccc(O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO/c1-12-2-11-17(13-3-9-16(23)10-4-13)22(12)15-7-5-14(6-8-15)18(19,20)21/h2-11,23H,1H3
InChIKeyBQTFBPFXVDKGDI-UHFFFAOYSA-N
XLogP5.18
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
The IUPAC name of 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol (CID 22387488) is 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol.
What is the SMILES notation for 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
The canonical SMILES for 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol is Cc1ccc(-c2ccc(O)cc2)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
The InChIKey is BQTFBPFXVDKGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-12-2-11-17(13-3-9-16(23)10-4-13)22(12)15-7-5-14(6-8-15)18(19,20)21/h2-11,23H,1H3.
What are the key properties of 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol?
4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol has a molecular weight of 317.31 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenol is sourced from PubChem (CID 22387488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).