1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene

C16H13BrFNO2 — CID 107350555

IUPAC1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cccc(CC2Cc3ccccc3C2Br)c1F
InChIInChI=1S/C16H13BrFNO2/c17-15-12(8-10-4-1-2-6-13(10)15)9-11-5-3-7-14(16(11)18)19(20)21/h1-7,12,15H,8-9H2
InChIKeyCLGDINGSUHNAKK-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.58
Rot. Bonds3

About 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene

1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene (PubChem CID 107350555) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
PubChem CID107350555
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cccc(CC2Cc3ccccc3C2Br)c1F
InChIInChI=1S/C16H13BrFNO2/c17-15-12(8-10-4-1-2-6-13(10)15)9-11-5-3-7-14(16(11)18)19(20)21/h1-7,12,15H,8-9H2
InChIKeyCLGDINGSUHNAKK-UHFFFAOYSA-N
XLogP4.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471642
1-bromo-2-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63745151
1-bromo-2-[(3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471251
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
1-bromo-2-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-indene
CID 55192449
2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
CID 114382434
2-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062129
CID 167576969
CID 167576969
CID 159928766
CID 159928766
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
CID 66396989
1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 79555363
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The IUPAC name of 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene (CID 107350555) is 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene is O=[N+]([O-])c1cccc(CC2Cc3ccccc3C2Br)c1F.
What is the InChIKey of 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
The InChIKey is CLGDINGSUHNAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-15-12(8-10-4-1-2-6-13(10)15)9-11-5-3-7-14(16(11)18)19(20)21/h1-7,12,15H,8-9H2.
What are the key properties of 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene?
1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene has a molecular weight of 350.19 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 107350555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).