2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid

C14H14F3NO4 — CID 136556558

IUPAC2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(NC(=O)C2(C)CC2(F)F)cc1F)C(=O)O
InChIInChI=1S/C14H14F3NO4/c1-7(11(19)20)22-10-4-3-8(5-9(10)15)18-12(21)13(2)6-14(13,16)17/h3-5,7H,6H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyIHVHTDVJDRZTTN-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.66
Rot. Bonds5

About 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid

2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid (PubChem CID 136556558) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid
PubChem CID136556558
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(NC(=O)C2(C)CC2(F)F)cc1F)C(=O)O
InChIInChI=1S/C14H14F3NO4/c1-7(11(19)20)22-10-4-3-8(5-9(10)15)18-12(21)13(2)6-14(13,16)17/h3-5,7H,6H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyIHVHTDVJDRZTTN-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid with MolForge

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Related Compounds

2-[2-fluoro-4-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]phenoxy]propanoic acid
CID 136556563
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
2-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenoxy]propanoic acid
CID 136556585
2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid
CID 136556572
2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid
CID 122107685
(2R)-2-(2-fluoro-4-formylphenoxy)propanoic acid
CID 107685172
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
N-[4-(difluoromethoxy)-3-fluorophenyl]-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119944743
1-(3-fluoro-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774555
2,2-dichloro-N-(3-fluoro-4-methylphenyl)-1-methylcyclopropane-1-carboxamide
CID 42910477
4-amino-N-[4-(difluoromethoxy)-3-fluorophenyl]-3-methyloxolane-3-carboxamide
CID 66250237
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-propan-2-ylurea
CID 47261837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid (CID 136556558) is 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid is CC(Oc1ccc(NC(=O)C2(C)CC2(F)F)cc1F)C(=O)O.
What is the InChIKey of 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid?
The InChIKey is IHVHTDVJDRZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-7(11(19)20)22-10-4-3-8(5-9(10)15)18-12(21)13(2)6-14(13,16)17/h3-5,7H,6H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid?
2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid has a molecular weight of 317.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid is sourced from PubChem (CID 136556558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).