2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole

C22H20F3N — CID 3021796

IUPAC2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(-c2ccc3c(c2)CCCC3)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N/c1-15-9-12-21(18-11-10-16-5-2-3-6-17(16)13-18)26(15)20-8-4-7-19(14-20)22(23,24)25/h4,7-14H,2-3,5-6H2,1H3
InChIKeyIUVZDFSSVXKHOG-UHFFFAOYSA-N
MW355.40 g/mol
LogP6.35
Rot. Bonds2

About 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole

2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole (PubChem CID 3021796) has the molecular formula C22H20F3N and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole
PubChem CID3021796
Molecular FormulaC22H20F3N
Molecular Weight355.40 g/mol
Exact Mass355.15
IUPAC Name2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(-c2ccc3c(c2)CCCC3)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N/c1-15-9-12-21(18-11-10-16-5-2-3-6-17(16)13-18)26(15)20-8-4-7-19(14-20)22(23,24)25/h4,7-14H,2-3,5-6H2,1H3
InChIKeyIUVZDFSSVXKHOG-UHFFFAOYSA-N
XLogP6.35
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole (CID 3021796) is 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole is Cc1ccc(-c2ccc3c(c2)CCCC3)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is IUVZDFSSVXKHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N/c1-15-9-12-21(18-11-10-16-5-2-3-6-17(16)13-18)26(15)20-8-4-7-19(14-20)22(23,24)25/h4,7-14H,2-3,5-6H2,1H3.
What are the key properties of 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole?
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 355.40 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 3021796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).