9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine

C20H17BrF3NO — CID 145071217

IUPAC9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine
SMILESCN.Fc1cc(F)c(C2CCc3c(ccc4ccc(Br)cc34)O2)cc1F
InChIInChI=1S/C19H12BrF3O.CH5N/c20-11-3-1-10-2-5-18-12(13(10)7-11)4-6-19(24-18)14-8-16(22)17(23)9-15(14)21;1-2/h1-3,5,7-9,19H,4,6H2;2H2,1H3
InChIKeyQQWDEKZBWBTGGZ-UHFFFAOYSA-N
MW424.26 g/mol
LogP5.66
Rot. Bonds1

About 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine

9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine (PubChem CID 145071217) has the molecular formula C20H17BrF3NO and a molecular weight of 424.26 g/mol. Its IUPAC name is 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine.

Molecular Properties

Compound Name9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine
PubChem CID145071217
Molecular FormulaC20H17BrF3NO
Molecular Weight424.26 g/mol
Exact Mass423.04
IUPAC Name9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine
SMILESCN.Fc1cc(F)c(C2CCc3c(ccc4ccc(Br)cc34)O2)cc1F
InChIInChI=1S/C19H12BrF3O.CH5N/c20-11-3-1-10-2-5-18-12(13(10)7-11)4-6-19(24-18)14-8-16(22)17(23)9-15(14)21;1-2/h1-3,5,7-9,19H,4,6H2;2H2,1H3
InChIKeyQQWDEKZBWBTGGZ-UHFFFAOYSA-N
XLogP5.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.26
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
CID 130392127
(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
CID 130392084
9-(4-methylsulfonylphenyl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
CID 130392000
(2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130385242
(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 166887651
2-(5-bromo-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82971062
3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one
CID 82972772
2-(5-bromo-2-fluorophenyl)-6-chloro-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114711144
6-bromo-2-(2,5-difluorophenyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114713236
(4R)-6-bromo-2-(3-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947352
(2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130392035
(4S)-6-bromo-2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951176

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine?
The IUPAC name of 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine (CID 145071217) is 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine.
What is the SMILES notation for 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine?
The canonical SMILES for 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine is CN.Fc1cc(F)c(C2CCc3c(ccc4ccc(Br)cc34)O2)cc1F.
What is the InChIKey of 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine?
The InChIKey is QQWDEKZBWBTGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3O.CH5N/c20-11-3-1-10-2-5-18-12(13(10)7-11)4-6-19(24-18)14-8-16(22)17(23)9-15(14)21;1-2/h1-3,5,7-9,19H,4,6H2;2H2,1H3.
What are the key properties of 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine?
9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine has a molecular weight of 424.26 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine is sourced from PubChem (CID 145071217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).