3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline

C16H13F2N3 — CID 62197808

IUPAC3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1cccc(-c2nccn2Cc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2N3/c17-13-5-4-12(15(18)9-13)10-21-7-6-20-16(21)11-2-1-3-14(19)8-11/h1-9H,10,19H2
InChIKeyPBVKCAIODMHGFF-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.46
Rot. Bonds3

About 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline

3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline (PubChem CID 62197808) has the molecular formula C16H13F2N3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline
PubChem CID62197808
Molecular FormulaC16H13F2N3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1cccc(-c2nccn2Cc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2N3/c17-13-5-4-12(15(18)9-13)10-21-7-6-20-16(21)11-2-1-3-14(19)8-11/h1-9H,10,19H2
InChIKeyPBVKCAIODMHGFF-UHFFFAOYSA-N
XLogP3.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline (CID 62197808) is 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline is Nc1cccc(-c2nccn2Cc2ccc(F)cc2F)c1.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline?
The InChIKey is PBVKCAIODMHGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3/c17-13-5-4-12(15(18)9-13)10-21-7-6-20-16(21)11-2-1-3-14(19)8-11/h1-9H,10,19H2.
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline?
3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline has a molecular weight of 285.30 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline is sourced from PubChem (CID 62197808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).