(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid

C12H12BrFO3 — CID 138687143

IUPAC(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid
SMILESC[C@H](Oc1cc(F)c(Br)cc1C1CC1)C(=O)O
InChIInChI=1S/C12H12BrFO3/c1-6(12(15)16)17-11-5-10(14)9(13)4-8(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,15,16)/t6-/m0/s1
InChIKeyKWSDCYKAFKKWFK-LURJTMIESA-N
MW303.13 g/mol
LogP3.32
Rot. Bonds4

About (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid

(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid (PubChem CID 138687143) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid
PubChem CID138687143
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid
SMILESC[C@H](Oc1cc(F)c(Br)cc1C1CC1)C(=O)O
InChIInChI=1S/C12H12BrFO3/c1-6(12(15)16)17-11-5-10(14)9(13)4-8(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,15,16)/t6-/m0/s1
InChIKeyKWSDCYKAFKKWFK-LURJTMIESA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chloro-2-cyclopropylphenoxy)propanoic acid
CID 138686156
2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid
CID 138686178
2-[4-bromo-5-fluoro-2-(1,2-oxazol-5-yl)phenoxy]propanoic acid
CID 138683950
2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid
CID 138683979
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
2-(2-amino-4-bromo-5-fluorophenoxy)propanamide
CID 103483009
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
CID 158591297
2-(2-chloro-5-fluorophenoxy)propanoic acid
CID 126975852
(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid
CID 42207548
4-(4-fluoro-2-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
CID 171115826
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid?
The IUPAC name of (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid (CID 138687143) is (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid?
The canonical SMILES for (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid is C[C@H](Oc1cc(F)c(Br)cc1C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid?
The InChIKey is KWSDCYKAFKKWFK-LURJTMIESA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-6(12(15)16)17-11-5-10(14)9(13)4-8(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid?
(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid has a molecular weight of 303.13 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid is sourced from PubChem (CID 138687143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).