(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid

C14H17BrF2O4 — CID 155744382

IUPAC(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
SMILESCCC(F)(F)c1cc(Br)ccc1O[C@@H](CCOC)C(=O)O
InChIInChI=1S/C14H17BrF2O4/c1-3-14(16,17)10-8-9(15)4-5-11(10)21-12(13(18)19)6-7-20-2/h4-5,8,12H,3,6-7H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyFDBLBLXRGAYVRV-LBPRGKRZSA-N
MW367.19 g/mol
LogP3.82
Rot. Bonds8

About (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid

(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid (PubChem CID 155744382) has the molecular formula C14H17BrF2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
PubChem CID155744382
Molecular FormulaC14H17BrF2O4
Molecular Weight367.19 g/mol
Exact Mass366.03
IUPAC Name(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
SMILESCCC(F)(F)c1cc(Br)ccc1O[C@@H](CCOC)C(=O)O
InChIInChI=1S/C14H17BrF2O4/c1-3-14(16,17)10-8-9(15)4-5-11(10)21-12(13(18)19)6-7-20-2/h4-5,8,12H,3,6-7H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyFDBLBLXRGAYVRV-LBPRGKRZSA-N
XLogP3.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933839
4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid
CID 63074142
2-(2-bromo-4-fluorophenoxy)-3-methoxypropanoic acid
CID 103223956
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
CID 138687053
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
CID 57100137
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid?
The IUPAC name of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid (CID 155744382) is (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid.
What is the SMILES notation for (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid?
The canonical SMILES for (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid is CCC(F)(F)c1cc(Br)ccc1O[C@@H](CCOC)C(=O)O.
What is the InChIKey of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid?
The InChIKey is FDBLBLXRGAYVRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrF2O4/c1-3-14(16,17)10-8-9(15)4-5-11(10)21-12(13(18)19)6-7-20-2/h4-5,8,12H,3,6-7H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid?
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid has a molecular weight of 367.19 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid is sourced from PubChem (CID 155744382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).