2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine

C16H13BrF3N — CID 172602822

IUPAC2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine
SMILESCc1cc(Br)nc(C2Cc3ccc(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C16H13BrF3N/c1-9-4-14(21-15(17)5-9)12-6-10-2-3-13(16(18,19)20)8-11(10)7-12/h2-5,8,12H,6-7H2,1H3
InChIKeyWHGMSGVXKSHBLG-UHFFFAOYSA-N
MW356.19 g/mol
LogP5.05
Rot. Bonds1

About 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine

2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine (PubChem CID 172602822) has the molecular formula C16H13BrF3N and a molecular weight of 356.19 g/mol. Its IUPAC name is 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine.

Molecular Properties

Compound Name2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine
PubChem CID172602822
Molecular FormulaC16H13BrF3N
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine
SMILESCc1cc(Br)nc(C2Cc3ccc(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C16H13BrF3N/c1-9-4-14(21-15(17)5-9)12-6-10-2-3-13(16(18,19)20)8-11(10)7-12/h2-5,8,12H,6-7H2,1H3
InChIKeyWHGMSGVXKSHBLG-UHFFFAOYSA-N
XLogP5.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.19
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine?
The IUPAC name of 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine (CID 172602822) is 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine.
What is the SMILES notation for 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine?
The canonical SMILES for 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine is Cc1cc(Br)nc(C2Cc3ccc(C(F)(F)F)cc3C2)c1.
What is the InChIKey of 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine?
The InChIKey is WHGMSGVXKSHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N/c1-9-4-14(21-15(17)5-9)12-6-10-2-3-13(16(18,19)20)8-11(10)7-12/h2-5,8,12H,6-7H2,1H3.
What are the key properties of 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine?
2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine has a molecular weight of 356.19 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-6-[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]pyridine is sourced from PubChem (CID 172602822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).