4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

C12H13F2N3O — CID 62746905

IUPAC4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2N3O/c1-8-11(17-7-16-8)6-15-9-2-4-10(5-3-9)18-12(13)14/h2-5,7,12,15H,6H2,1H3,(H,16,17)
InChIKeyYLSZNVLRJNKKCR-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.93
Rot. Bonds5

About 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 62746905) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID62746905
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2N3O/c1-8-11(17-7-16-8)6-15-9-2-4-10(5-3-9)18-12(13)14/h2-5,7,12,15H,6H2,1H3,(H,16,17)
InChIKeyYLSZNVLRJNKKCR-UHFFFAOYSA-N
XLogP2.93
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62743219
methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
CID 62748889
4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62747967
4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644895
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazol-4-amine
CID 62748699
3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 114262750
N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidin-5-amine
CID 107587844
2-fluoro-1-N-methyl-4-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1-N-propan-2-ylbenzene-1,4-diamine
CID 62749218
N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 55114541
3-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenyl]-1H-imidazol-2-one
CID 62741379
N-[(5-methyl-1H-imidazol-4-yl)methyl]quinolin-6-amine
CID 62743051

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 62746905) is 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is Cc1[nH]cnc1CNc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is YLSZNVLRJNKKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-8-11(17-7-16-8)6-15-9-2-4-10(5-3-9)18-12(13)14/h2-5,7,12,15H,6H2,1H3,(H,16,17).
What are the key properties of 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline has a molecular weight of 253.25 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 62746905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).