2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole

C18H13BrClF3IN — CID 148632755

IUPAC2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
SMILESCc1cc(C2CC(c3cc(Cl)cc(I)c3)(C(F)(F)F)C=N2)ccc1Br
InChIInChI=1S/C18H13BrClF3IN/c1-10-4-11(2-3-15(10)19)16-8-17(9-25-16,18(21,22)23)12-5-13(20)7-14(24)6-12/h2-7,9,16H,8H2,1H3
InChIKeyNILXONTWIWZHFK-UHFFFAOYSA-N
MW542.56 g/mol
LogP7.03
Rot. Bonds2

About 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole

2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole (PubChem CID 148632755) has the molecular formula C18H13BrClF3IN and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
PubChem CID148632755
Molecular FormulaC18H13BrClF3IN
Molecular Weight542.56 g/mol
Exact Mass540.89
IUPAC Name2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole
SMILESCc1cc(C2CC(c3cc(Cl)cc(I)c3)(C(F)(F)F)C=N2)ccc1Br
InChIInChI=1S/C18H13BrClF3IN/c1-10-4-11(2-3-15(10)19)16-8-17(9-25-16,18(21,22)23)12-5-13(20)7-14(24)6-12/h2-7,9,16H,8H2,1H3
InChIKeyNILXONTWIWZHFK-UHFFFAOYSA-N
XLogP7.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole (CID 148632755) is 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole is Cc1cc(C2CC(c3cc(Cl)cc(I)c3)(C(F)(F)F)C=N2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
The InChIKey is NILXONTWIWZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClF3IN/c1-10-4-11(2-3-15(10)19)16-8-17(9-25-16,18(21,22)23)12-5-13(20)7-14(24)6-12/h2-7,9,16H,8H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole?
2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole has a molecular weight of 542.56 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-4-(3-chloro-5-iodophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrole is sourced from PubChem (CID 148632755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).