(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid

C13H14BrFO3 — CID 138687053

IUPAC(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
SMILESO=C(O)[C@H](CCF)Oc1ccc(Br)cc1C1CC1
InChIInChI=1S/C13H14BrFO3/c14-9-3-4-11(10(7-9)8-1-2-8)18-12(5-6-15)13(16)17/h3-4,7-8,12H,1-2,5-6H2,(H,16,17)/t12-/m0/s1
InChIKeyPRYSAUVJLCCVNL-LBPRGKRZSA-N
MW317.15 g/mol
LogP3.52
Rot. Bonds6

About (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid

(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid (PubChem CID 138687053) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
PubChem CID138687053
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
SMILESO=C(O)[C@H](CCF)Oc1ccc(Br)cc1C1CC1
InChIInChI=1S/C13H14BrFO3/c14-9-3-4-11(10(7-9)8-1-2-8)18-12(5-6-15)13(16)17/h3-4,7-8,12H,1-2,5-6H2,(H,16,17)/t12-/m0/s1
InChIKeyPRYSAUVJLCCVNL-LBPRGKRZSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate
CID 155744261
sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate
CID 155413259
sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate
CID 155744262
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
CID 155744382
(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138683986
(2S)-2-(4-chloro-2-cyclopropylphenoxy)propanoic acid
CID 138686156
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
(2S)-2-cyclopropyl-2-(2,4-dibromophenoxy)acetic acid
CID 138684182
(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid
CID 138687143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid?
The IUPAC name of (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid (CID 138687053) is (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid.
What is the SMILES notation for (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid?
The canonical SMILES for (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid is O=C(O)[C@H](CCF)Oc1ccc(Br)cc1C1CC1.
What is the InChIKey of (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid?
The InChIKey is PRYSAUVJLCCVNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14BrFO3/c14-9-3-4-11(10(7-9)8-1-2-8)18-12(5-6-15)13(16)17/h3-4,7-8,12H,1-2,5-6H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid?
(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid has a molecular weight of 317.15 g/mol, XLogP of 3.52, 6 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-cyclopropylphenoxy)-4-fluorobutanoic acid is sourced from PubChem (CID 138687053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).