6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene

C17H16BrFO2 — CID 62920915

IUPAC6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(C(Br)c2ccc3c(c2)CCCO3)cc1F
InChIInChI=1S/C17H16BrFO2/c1-20-16-7-5-13(10-14(16)19)17(18)12-4-6-15-11(9-12)3-2-8-21-15/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeySPOGUWMAIGTXLN-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.64
Rot. Bonds3

About 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene

6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 62920915) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID62920915
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
SMILESCOc1ccc(C(Br)c2ccc3c(c2)CCCO3)cc1F
InChIInChI=1S/C17H16BrFO2/c1-20-16-7-5-13(10-14(16)19)17(18)12-4-6-15-11(9-12)3-2-8-21-15/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeySPOGUWMAIGTXLN-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81284360
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63440402
2,3-dihydro-1-benzofuran-5-yl-(3-fluoro-4-methoxyphenyl)methanol
CID 62198679
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 65433487
6-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 63434925
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
6-[1-(3-ethyl-4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene
CID 145129554
6-[chloro-(2-methoxy-5-methylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63435190
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
6-[bromo-(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-chromene
CID 82891172
1-(3,4-dihydro-2H-chromen-6-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914506

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene (CID 62920915) is 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene is COc1ccc(C(Br)c2ccc3c(c2)CCCO3)cc1F.
What is the InChIKey of 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is SPOGUWMAIGTXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-20-16-7-5-13(10-14(16)19)17(18)12-4-6-15-11(9-12)3-2-8-21-15/h4-7,9-10,17H,2-3,8H2,1H3.
What are the key properties of 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene?
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 351.22 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 62920915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).