1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene

C17H17BrClFO — CID 103396168

IUPAC1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
SMILESCCC(c1ccccc1)C(Cl)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C17H17BrClFO/c1-3-12(11-7-5-4-6-8-11)17(19)13-9-14(18)15(20)10-16(13)21-2/h4-10,12,17H,3H2,1-2H3
InChIKeyZMKYJKXHVPBKIW-UHFFFAOYSA-N
MW371.68 g/mol
LogP6.07
Rot. Bonds5

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

1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene (PubChem CID 103396168) has the molecular formula C17H17BrClFO and a molecular weight of 371.68 g/mol. Its IUPAC name is 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
PubChem CID103396168
Molecular FormulaC17H17BrClFO
Molecular Weight371.68 g/mol
Exact Mass370.01
IUPAC Name1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
SMILESCCC(c1ccccc1)C(Cl)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C17H17BrClFO/c1-3-12(11-7-5-4-6-8-11)17(19)13-9-14(18)15(20)10-16(13)21-2/h4-10,12,17H,3H2,1-2H3
InChIKeyZMKYJKXHVPBKIW-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 56.07
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-(1-bromo-2-ethylbutyl)-2-fluoro-4-methoxybenzene
CID 103396544
1-bromo-5-[bromo-(3-bromophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396388
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
CID 103396341
2-chloro-1-(1-chloro-2-phenylbutyl)-4-methoxybenzene
CID 63434336
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
1-bromo-5-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396331
2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene
CID 104546500
1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396581
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-ethoxyphenyl)methanol
CID 103396097
1-(5-bromo-4-fluoro-2-methoxyphenyl)pentan-1-amine
CID 103394326
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,6-difluorophenyl)methanol
CID 103396120
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene (CID 103396168) is 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene is CCC(c1ccccc1)C(Cl)c1cc(Br)c(F)cc1OC.
What is the InChIKey of 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene?
The InChIKey is ZMKYJKXHVPBKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFO/c1-3-12(11-7-5-4-6-8-11)17(19)13-9-14(18)15(20)10-16(13)21-2/h4-10,12,17H,3H2,1-2H3.
What are the key properties of 1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene?
1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene has a molecular weight of 371.68 g/mol, XLogP of 6.07, 5 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-phenylbutyl)-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 103396168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).