7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide

C48H55Br2F2O2P — CID 158654096

IUPAC7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide
SMILESCCCCCC1COc2cc(CBr)c(F)cc2C1.CCCCCC1COc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(F)cc2C1.[Br-]
InChIInChI=1S/C33H35FOP.C15H20BrFO.BrH/c1-2-3-7-14-26-21-27-22-32(34)28(23-33(27)35-24-26)25-36(29-15-8-4-9-16-29,30-17-10-5-11-18-30)31-19-12-6-13-20-31;1-2-3-4-5-11-6-12-7-14(17)13(9-16)8-15(12)18-10-11;/h4-6,8-13,15-20,22-23,26H,2-3,7,14,21,24-25H2,1H3;7-8,11H,2-6,9-10H2,1H3;1H/q+1;;/p-1
InChIKeyHCUBPZHABHJWQA-UHFFFAOYSA-M
MW892.74 g/mol
LogP9.31
Rot. Bonds14

About 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide

7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide (PubChem CID 158654096) has the molecular formula C48H55Br2F2O2P and a molecular weight of 892.74 g/mol. Its IUPAC name is 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide.

Molecular Properties

Compound Name7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide
PubChem CID158654096
Molecular FormulaC48H55Br2F2O2P
Molecular Weight892.74 g/mol
Exact Mass890.23
IUPAC Name7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide
SMILESCCCCCC1COc2cc(CBr)c(F)cc2C1.CCCCCC1COc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(F)cc2C1.[Br-]
InChIInChI=1S/C33H35FOP.C15H20BrFO.BrH/c1-2-3-7-14-26-21-27-22-32(34)28(23-33(27)35-24-26)25-36(29-15-8-4-9-16-29,30-17-10-5-11-18-30)31-19-12-6-13-20-31;1-2-3-4-5-11-6-12-7-14(17)13(9-16)8-15(12)18-10-11;/h4-6,8-13,15-20,22-23,26H,2-3,7,14,21,24-25H2,1H3;7-8,11H,2-6,9-10H2,1H3;1H/q+1;;/p-1
InChIKeyHCUBPZHABHJWQA-UHFFFAOYSA-M
XLogP9.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.74
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide with MolForge

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Related Compounds

6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol
CID 157427386
6-fluoro-3-pentyl-3,4-dihydro-2H-chromene
CID 151913158
9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene
CID 59227707
(4-bromo-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 11114149
(2-octylphenyl)methyl-triphenylphosphanium
CID 90019944
6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139853249
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900
10-(3,4-dihydro-2H-chromen-3-yl)decanoic acid
CID 150575494
6,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139848305
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide?
The IUPAC name of 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide (CID 158654096) is 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide.
What is the SMILES notation for 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide?
The canonical SMILES for 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide is CCCCCC1COc2cc(CBr)c(F)cc2C1.CCCCCC1COc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(F)cc2C1.[Br-].
What is the InChIKey of 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide?
The InChIKey is HCUBPZHABHJWQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35FOP.C15H20BrFO.BrH/c1-2-3-7-14-26-21-27-22-32(34)28(23-33(27)35-24-26)25-36(29-15-8-4-9-16-29,30-17-10-5-11-18-30)31-19-12-6-13-20-31;1-2-3-4-5-11-6-12-7-14(17)13(9-16)8-15(12)18-10-11;/h4-6,8-13,15-20,22-23,26H,2-3,7,14,21,24-25H2,1H3;7-8,11H,2-6,9-10H2,1H3;1H/q+1;;/p-1.
What are the key properties of 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide?
7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide has a molecular weight of 892.74 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide is sourced from PubChem (CID 158654096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).