1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene

C17H15Br2FO — CID 103396581

IUPAC1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Br)C1(c2ccccc2)CC1
InChIInChI=1S/C17H15Br2FO/c1-21-15-10-14(20)13(18)9-12(15)16(19)17(7-8-17)11-5-3-2-4-6-11/h2-6,9-10,16H,7-8H2,1H3
InChIKeyQSJWNXAWHMSONA-UHFFFAOYSA-N
MW414.11 g/mol
LogP5.76
Rot. Bonds4

About 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene

1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene (PubChem CID 103396581) has the molecular formula C17H15Br2FO and a molecular weight of 414.11 g/mol. Its IUPAC name is 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
PubChem CID103396581
Molecular FormulaC17H15Br2FO
Molecular Weight414.11 g/mol
Exact Mass411.95
IUPAC Name1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Br)C1(c2ccccc2)CC1
InChIInChI=1S/C17H15Br2FO/c1-21-15-10-14(20)13(18)9-12(15)16(19)17(7-8-17)11-5-3-2-4-6-11/h2-6,9-10,16H,7-8H2,1H3
InChIKeyQSJWNXAWHMSONA-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.11
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-[bromo-(1-ethylcyclopentyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396453
1-bromo-5-[bromo-(3-bromophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396388
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
1-[bromo-(1-phenylcyclopropyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050510
1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
CID 103396168
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
CID 103396341
4-[bromo-(1-phenylcyclopropyl)methyl]-1,2-difluorobenzene
CID 63439725
1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
4-[bromo-(1-phenylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
CID 79746419
(5-fluoro-2-methoxyphenyl)-(1-phenylcyclopropyl)methanol
CID 62881250
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-ethoxyphenyl)methanol
CID 103396097
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,6-difluorophenyl)methanol
CID 103396120

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene (CID 103396581) is 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene is COc1cc(F)c(Br)cc1C(Br)C1(c2ccccc2)CC1.
What is the InChIKey of 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene?
The InChIKey is QSJWNXAWHMSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2FO/c1-21-15-10-14(20)13(18)9-12(15)16(19)17(7-8-17)11-5-3-2-4-6-11/h2-6,9-10,16H,7-8H2,1H3.
What are the key properties of 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene?
1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene has a molecular weight of 414.11 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 103396581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).