2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid

C14H15F2N3O2 — CID 60838216

IUPAC2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2nccn2C(F)F)cc1
InChIInChI=1S/C14H15F2N3O2/c1-10-2-4-11(5-3-10)18(9-13(20)21)8-12-17-6-7-19(12)14(15)16/h2-7,14H,8-9H2,1H3,(H,20,21)
InChIKeyHLPBCISXYJDRHV-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.68
Rot. Bonds6

About 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid

2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid (PubChem CID 60838216) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid
PubChem CID60838216
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2nccn2C(F)F)cc1
InChIInChI=1S/C14H15F2N3O2/c1-10-2-4-11(5-3-10)18(9-13(20)21)8-12-17-6-7-19(12)14(15)16/h2-7,14H,8-9H2,1H3,(H,20,21)
InChIKeyHLPBCISXYJDRHV-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(2,2-dimethylpropyl)-4-fluoroaniline
CID 71908912
2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid
CID 65059219
3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid
CID 62736050
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-hydroxy-N,5-dimethylbenzamide
CID 38341813
ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate
CID 55024545
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid
CID 79801645
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(1-phenylethyl)urea
CID 86998907
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylnaphthalene-2-carboxamide
CID 38342160
2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
CID 54925615
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
4-[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]methyl]-N-phenylbenzamide
CID 87013843
5-amino-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-dimethylbenzamide
CID 120643126

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid (CID 60838216) is 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)Cc2nccn2C(F)F)cc1.
What is the InChIKey of 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid?
The InChIKey is HLPBCISXYJDRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-10-2-4-11(5-3-10)18(9-13(20)21)8-12-17-6-7-19(12)14(15)16/h2-7,14H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid?
2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 60838216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).