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

C17H17Br2F — CID 114560623

IUPAC1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
SMILESCCC(C)c1ccc(C(Br)c2c(F)cccc2Br)cc1
InChIInChI=1S/C17H17Br2F/c1-3-11(2)12-7-9-13(10-8-12)17(19)16-14(18)5-4-6-15(16)20/h4-11,17H,3H2,1-2H3
InChIKeyABNMHZNULILKEP-UHFFFAOYSA-N
MW400.13 g/mol
LogP6.59
Rot. Bonds4

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

1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene (PubChem CID 114560623) has the molecular formula C17H17Br2F and a molecular weight of 400.13 g/mol. Its IUPAC name is 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
PubChem CID114560623
Molecular FormulaC17H17Br2F
Molecular Weight400.13 g/mol
Exact Mass397.97
IUPAC Name1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
SMILESCCC(C)c1ccc(C(Br)c2c(F)cccc2Br)cc1
InChIInChI=1S/C17H17Br2F/c1-3-11(2)12-7-9-13(10-8-12)17(19)16-14(18)5-4-6-15(16)20/h4-11,17H,3H2,1-2H3
InChIKeyABNMHZNULILKEP-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.13
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65433869
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
CID 114560660
1-(2-bromo-6-fluorophenyl)propan-1-ol
CID 58089861
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene
CID 107991642
2-[(4-butan-2-ylphenoxy)-methoxymethyl]-1,3-difluorobenzene
CID 176636669
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
2-[bromo-(2-bromo-6-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 114560632
2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 81476566

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene?
The IUPAC name of 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene (CID 114560623) is 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene is CCC(C)c1ccc(C(Br)c2c(F)cccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene?
The InChIKey is ABNMHZNULILKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2F/c1-3-11(2)12-7-9-13(10-8-12)17(19)16-14(18)5-4-6-15(16)20/h4-11,17H,3H2,1-2H3.
What are the key properties of 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene?
1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene has a molecular weight of 400.13 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene is sourced from PubChem (CID 114560623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).