5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine

C23H22BrF2N3 — CID 159531348

IUPAC5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine
SMILESNc1c(-c2cccnc2)cc(F)c2c1CCC2.Nc1c(Br)cc(F)c2c1CCC2
InChIInChI=1S/C14H13FN2.C9H9BrFN/c15-13-7-12(9-3-2-6-17-8-9)14(16)11-5-1-4-10(11)13;10-7-4-8(11)5-2-1-3-6(5)9(7)12/h2-3,6-8H,1,4-5,16H2;4H,1-3,12H2
InChIKeyMDAOZROEDOJGGZ-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.62
Rot. Bonds1

About 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine

5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine (PubChem CID 159531348) has the molecular formula C23H22BrF2N3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine
PubChem CID159531348
Molecular FormulaC23H22BrF2N3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine
SMILESNc1c(-c2cccnc2)cc(F)c2c1CCC2.Nc1c(Br)cc(F)c2c1CCC2
InChIInChI=1S/C14H13FN2.C9H9BrFN/c15-13-7-12(9-3-2-6-17-8-9)14(16)11-5-1-4-10(11)13;10-7-4-8(11)5-2-1-3-6(5)9(7)12/h2-3,6-8H,1,4-5,16H2;4H,1-3,12H2
InChIKeyMDAOZROEDOJGGZ-UHFFFAOYSA-N
XLogP5.62
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(2-fluoro-4-pyridinyl)methyl]-9H-fluoren-1-amine
CID 67569577
1-(3-Bromophenyl)-1-(3-fluoro-4-pyridinyl)isoindol-5-amine
CID 68982353
2-(5-Bromo-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 69105884
5-Bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine
CID 118857262
5-Bromo-4-fluoro-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine
CID 118857361
5-Bromo-3-fluoro-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridine
CID 118857442
5-Bromo-2-ethyl-6-fluoro-3-pyridin-2-ylaniline
CID 123709225
7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine
CID 137512459
3-Bromo-2-fluoro-6-methyl-5-pyridin-2-ylaniline
CID 144357544
2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine
CID 149714470
2-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-9H-fluoren-1-amine
CID 150157479
2-[1-(3,5-difluoro-2-pyridinyl)ethyl]-9H-fluoren-1-amine
CID 152188361

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine (CID 159531348) is 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine is Nc1c(-c2cccnc2)cc(F)c2c1CCC2.Nc1c(Br)cc(F)c2c1CCC2.
What is the InChIKey of 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine?
The InChIKey is MDAOZROEDOJGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2.C9H9BrFN/c15-13-7-12(9-3-2-6-17-8-9)14(16)11-5-1-4-10(11)13;10-7-4-8(11)5-2-1-3-6(5)9(7)12/h2-3,6-8H,1,4-5,16H2;4H,1-3,12H2.
What are the key properties of 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine?
5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine has a molecular weight of 458.35 g/mol, XLogP of 5.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 159531348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).