3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid

C13H16F2O3 — CID 112509119

IUPAC3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
SMILESCC(C)C(COc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C13H16F2O3/c1-8(2)9(5-13(16)17)7-18-12-4-3-10(14)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17)
InChIKeyDYUXMIJJXCYFMF-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.09
Rot. Bonds6

About 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid

3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid (PubChem CID 112509119) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
PubChem CID112509119
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid
SMILESCC(C)C(COc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C13H16F2O3/c1-8(2)9(5-13(16)17)7-18-12-4-3-10(14)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17)
InChIKeyDYUXMIJJXCYFMF-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-propan-2-ylurea
CID 47377617
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 59280440
1-[1-(2,4-difluorophenoxy)propan-2-yl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438438
1-[(2R)-1-(2,4-difluorophenoxy)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197746
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
N-[1-(2,4-difluorophenoxy)propan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 119299969
1-cyclohexyl-3-[(2R)-1-(2,4-difluorophenoxy)propan-2-yl]urea
CID 94594281
1-amino-N-[1-(2,4-difluorophenoxy)propan-2-yl]cyclopentane-1-carboxamide
CID 119299978

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid?
The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid (CID 112509119) is 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid is CC(C)C(COc1ccc(F)cc1F)CC(=O)O.
What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid?
The InChIKey is DYUXMIJJXCYFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8(2)9(5-13(16)17)7-18-12-4-3-10(14)6-11(12)15/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid?
3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenoxy)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 112509119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).