2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid

C12H12ClF3O3 — CID 175204416

IUPAC2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
SMILESCCC(F)(F)c1cc(Cl)ccc1OC(CF)C(=O)O
InChIInChI=1S/C12H12ClF3O3/c1-2-12(15,16)8-5-7(13)3-4-9(8)19-10(6-14)11(17)18/h3-5,10H,2,6H2,1H3,(H,17,18)
InChIKeyTXCZFZKDKMUNMZ-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.64
Rot. Bonds6

About 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid

2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid (PubChem CID 175204416) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
PubChem CID175204416
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
SMILESCCC(F)(F)c1cc(Cl)ccc1OC(CF)C(=O)O
InChIInChI=1S/C12H12ClF3O3/c1-2-12(15,16)8-5-7(13)3-4-9(8)19-10(6-14)11(17)18/h3-5,10H,2,6H2,1H3,(H,17,18)
InChIKeyTXCZFZKDKMUNMZ-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-chloro-2-(1,1-difluoroethyl)phenoxy]pent-4-ynoic acid
CID 155412847
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
CID 155744382
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138684066
(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
CID 155744400
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
2-[2-(1,1-difluoropropyl)-4-ethenylphenoxy]propanoic acid
CID 175190331
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
CID 138684075
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid?
The IUPAC name of 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid (CID 175204416) is 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid.
What is the SMILES notation for 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid?
The canonical SMILES for 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid is CCC(F)(F)c1cc(Cl)ccc1OC(CF)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid?
The InChIKey is TXCZFZKDKMUNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-2-12(15,16)8-5-7(13)3-4-9(8)19-10(6-14)11(17)18/h3-5,10H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid?
2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid has a molecular weight of 296.67 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid is sourced from PubChem (CID 175204416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).