2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid

C12H14BrFO2 — CID 105424940

IUPAC2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid
SMILESCC(C)c1ccc(C(C)(F)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-7(2)9-5-4-8(6-10(9)13)12(3,14)11(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeySJETUKIBOYCLIQ-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.84
Rot. Bonds3

About 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid

2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid (PubChem CID 105424940) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid
PubChem CID105424940
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid
SMILESCC(C)c1ccc(C(C)(F)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-7(2)9-5-4-8(6-10(9)13)12(3,14)11(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeySJETUKIBOYCLIQ-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoic acid
CID 105424799
2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid
CID 105424847
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene
CID 115512231
diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate
CID 166139358
2-(4-bromo-3-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 76847648
(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
CID 125467495
2-[4-(aminomethyl)phenyl]-2-fluoropropanoic acid
CID 138583978
2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid
CID 105426090
2-[3-bromo-4-(difluoromethyl)phenyl]propan-2-amine
CID 117414435
2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid
CID 105424866

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid?
The IUPAC name of 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid (CID 105424940) is 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid.
What is the SMILES notation for 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid?
The canonical SMILES for 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid is CC(C)c1ccc(C(C)(F)C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid?
The InChIKey is SJETUKIBOYCLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-7(2)9-5-4-8(6-10(9)13)12(3,14)11(15)16/h4-7H,1-3H3,(H,15,16).
What are the key properties of 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid?
2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid is sourced from PubChem (CID 105424940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).