2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene

C18H20BrFO — CID 65433869

IUPAC2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCCC(C)c1ccc(C(Br)c2c(F)cccc2OC)cc1
InChIInChI=1S/C18H20BrFO/c1-4-12(2)13-8-10-14(11-9-13)18(19)17-15(20)6-5-7-16(17)21-3/h5-12,18H,4H2,1-3H3
InChIKeyXONJASXHCQXOSK-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.83
Rot. Bonds5

About 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene

2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene (PubChem CID 65433869) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
PubChem CID65433869
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
SMILESCCC(C)c1ccc(C(Br)c2c(F)cccc2OC)cc1
InChIInChI=1S/C18H20BrFO/c1-4-12(2)13-8-10-14(11-9-13)18(19)17-15(20)6-5-7-16(17)21-3/h5-12,18H,4H2,1-3H3
InChIKeyXONJASXHCQXOSK-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.83
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-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
CID 114560623
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65431941
1-[2-(4-butan-2-ylphenoxy)-6-fluorophenyl]ethanamine
CID 107665361
2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene
CID 63440811
2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene
CID 176636669
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpentan-3-amine
CID 112700466
2-[(4-bromophenyl)-chloromethyl]-1-fluoro-3-methoxybenzene
CID 65434828

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
The IUPAC name of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene (CID 65433869) is 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene.
What is the SMILES notation for 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
The canonical SMILES for 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene is CCC(C)c1ccc(C(Br)c2c(F)cccc2OC)cc1.
What is the InChIKey of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
The InChIKey is XONJASXHCQXOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-4-12(2)13-8-10-14(11-9-13)18(19)17-15(20)6-5-7-16(17)21-3/h5-12,18H,4H2,1-3H3.
What are the key properties of 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene?
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene has a molecular weight of 351.26 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene is sourced from PubChem (CID 65433869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).