1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene

C10H12BrF — CID 153332149

IUPAC1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
SMILESCC[C@H](C)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H12BrF/c1-3-7(2)8-4-5-9(11)10(12)6-8/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeySKTDZGYHRQQWIK-ZETCQYMHSA-N
MW231.11 g/mol
LogP4.10
Rot. Bonds2

About 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene

1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene (PubChem CID 153332149) has the molecular formula C10H12BrF and a molecular weight of 231.11 g/mol. Its IUPAC name is 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
PubChem CID153332149
Molecular FormulaC10H12BrF
Molecular Weight231.11 g/mol
Exact Mass230.01
IUPAC Name1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
SMILESCC[C@H](C)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H12BrF/c1-3-7(2)8-4-5-9(11)10(12)6-8/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeySKTDZGYHRQQWIK-ZETCQYMHSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(4-bromo-3-fluorophenyl)propan-1-ol
CID 117337341
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221336
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
1-bromo-4-butan-2-yl-2-methoxybenzene;ethane
CID 166461083
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
2-amino-1-(4-bromo-3-fluorophenyl)butan-1-ol
CID 81436992
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylpropan-1-amine
CID 131093458
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
1-bromo-3-butan-2-yl-5-fluorobenzene
CID 130384481
1-bromo-4-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene (CID 153332149) is 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene is CC[C@H](C)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene?
The InChIKey is SKTDZGYHRQQWIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrF/c1-3-7(2)8-4-5-9(11)10(12)6-8/h4-7H,3H2,1-2H3/t7-/m0/s1.
What are the key properties of 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene?
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene has a molecular weight of 231.11 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 153332149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).