1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene

C17H17BrClFO — CID 103396341

IUPAC1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)C(C)(C)c1ccccc1
InChIInChI=1S/C17H17BrClFO/c1-17(2,11-7-5-4-6-8-11)16(19)12-9-13(18)14(20)10-15(12)21-3/h4-10,16H,1-3H3
InChIKeyPWWIZTJWQSSGBU-UHFFFAOYSA-N
MW371.68 g/mol
LogP5.85
Rot. Bonds4

About 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene

1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene (PubChem CID 103396341) has the molecular formula C17H17BrClFO and a molecular weight of 371.68 g/mol. Its IUPAC name is 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
PubChem CID103396341
Molecular FormulaC17H17BrClFO
Molecular Weight371.68 g/mol
Exact Mass370.01
IUPAC Name1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)C(C)(C)c1ccccc1
InChIInChI=1S/C17H17BrClFO/c1-17(2,11-7-5-4-6-8-11)16(19)12-9-13(18)14(20)10-15(12)21-3/h4-10,16H,1-3H3
InChIKeyPWWIZTJWQSSGBU-UHFFFAOYSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 55.85
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

2-(1-chloro-2-methyl-2-phenylpropyl)-1-methoxy-4-methylbenzene
CID 63434775
1-bromo-5-(1-chloro-2,2,3,3-tetrafluoropropyl)-2-fluoro-4-methoxybenzene
CID 103396376
1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
CID 105399802
2-bromo-4-(1-chloro-2-methyl-2-phenylpropyl)-1-fluorobenzene
CID 79743215
1-(1-chloro-2-methyl-2-phenylpropyl)-2,4-difluorobenzene
CID 63433916
1-(1-chloro-2-methyl-2-phenylpropyl)-2,4,5-trifluorobenzene
CID 103303605
1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
CID 103396168
2-(1-chloro-2-methyl-2-phenylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63427388
1-bromo-5-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396331
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene
CID 103396310
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene (CID 103396341) is 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene is COc1cc(F)c(Br)cc1C(Cl)C(C)(C)c1ccccc1.
What is the InChIKey of 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene?
The InChIKey is PWWIZTJWQSSGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFO/c1-17(2,11-7-5-4-6-8-11)16(19)12-9-13(18)14(20)10-15(12)21-3/h4-10,16H,1-3H3.
What are the key properties of 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene?
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene has a molecular weight of 371.68 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 103396341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).