(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C21H18BrF4N — CID 147436442

IUPAC(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F
InChIInChI=1S/C21H18BrF4N/c1-12-8-16-15-5-3-2-4-13(15)9-17(16)20(27(12)11-21(24,25)26)18-10-14(22)6-7-19(18)23/h2-7,10,12,20H,8-9,11H2,1H3/t12-,20+/m1/s1
InChIKeyDVJHRVOKAQHJSH-ODXCJYRJSA-N
MW440.28 g/mol
LogP6.30
Rot. Bonds2

About (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 147436442) has the molecular formula C21H18BrF4N and a molecular weight of 440.28 g/mol. Its IUPAC name is (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID147436442
Molecular FormulaC21H18BrF4N
Molecular Weight440.28 g/mol
Exact Mass439.06
IUPAC Name(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F
InChIInChI=1S/C21H18BrF4N/c1-12-8-16-15-5-3-2-4-13(15)9-17(16)20(27(12)11-21(24,25)26)18-10-14(22)6-7-19(18)23/h2-7,10,12,20H,8-9,11H2,1H3/t12-,20+/m1/s1
InChIKeyDVJHRVOKAQHJSH-ODXCJYRJSA-N
XLogP6.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.28
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine with MolForge

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Related Compounds

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N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-tert-butylphenyl)-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (CID 147436442) is (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F.
What is the InChIKey of (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is DVJHRVOKAQHJSH-ODXCJYRJSA-N. The full InChI is InChI=1S/C21H18BrF4N/c1-12-8-16-15-5-3-2-4-13(15)9-17(16)20(27(12)11-21(24,25)26)18-10-14(22)6-7-19(18)23/h2-7,10,12,20H,8-9,11H2,1H3/t12-,20+/m1/s1.
What are the key properties of (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 440.28 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 147436442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).