2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid

C11H13F2NO3 — CID 114992858

IUPAC2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-11(2,9(15)16)14-7-3-5-8(6-4-7)17-10(12)13/h3-6,10,14H,1-2H3,(H,15,16)
InChIKeyNQRZUPSSCBXWGP-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.56
Rot. Bonds5

About 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid

2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid (PubChem CID 114992858) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
PubChem CID114992858
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C11H13F2NO3/c1-11(2,9(15)16)14-7-3-5-8(6-4-7)17-10(12)13/h3-6,10,14H,1-2H3,(H,15,16)
InChIKeyNQRZUPSSCBXWGP-UHFFFAOYSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid
CID 61262117
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
N'-[4-(difluoromethoxy)phenyl]acetohydrazide
CID 174866017
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
4-[4-(difluoromethoxy)anilino]-N-methylbutanamide
CID 63892048
[4-(difluoromethoxy)phenyl] N-methylcarbamate
CID 165349276
2-[4-(dimethylamino)anilino]-2-methylpropanoic acid
CID 82127908
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 103237095
methyl 2-[4-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 62214131
1-[4-(difluoromethoxy)phenyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388786
2-(aminomethyl)-N-[4-(difluoromethoxy)phenyl]-4,4-dimethylpentanamide
CID 107471121

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid (CID 114992858) is 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid is CC(C)(Nc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid?
The InChIKey is NQRZUPSSCBXWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-11(2,9(15)16)14-7-3-5-8(6-4-7)17-10(12)13/h3-6,10,14H,1-2H3,(H,15,16).
What are the key properties of 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid?
2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid has a molecular weight of 245.22 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 114992858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).