3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

C12H11Cl2F2N3O — CID 62743219

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H11Cl2F2N3O/c1-6-10(19-5-18-6)4-17-7-2-8(13)11(9(14)3-7)20-12(15)16/h2-3,5,12,17H,4H2,1H3,(H,18,19)
InChIKeyNQONEJWTRVIUDM-UHFFFAOYSA-N
MW322.14 g/mol
LogP4.24
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 62743219) has the molecular formula C12H11Cl2F2N3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID62743219
Molecular FormulaC12H11Cl2F2N3O
Molecular Weight322.14 g/mol
Exact Mass321.02
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H11Cl2F2N3O/c1-6-10(19-5-18-6)4-17-7-2-8(13)11(9(14)3-7)20-12(15)16/h2-3,5,12,17H,4H2,1H3,(H,18,19)
InChIKeyNQONEJWTRVIUDM-UHFFFAOYSA-N
XLogP4.24
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 54.24
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

4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905
2-chloro-4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzonitrile
CID 55114875
3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
CID 62761014
3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 114262750
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449
4-bromo-2,6-dichloro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62748520
2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
CID 62741745
N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidin-5-amine
CID 107587844
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66397700
2-chloro-N,N-dimethyl-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62749405
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54864800

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 62743219) is 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is Cc1[nH]cnc1CNc1cc(Cl)c(OC(F)F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is NQONEJWTRVIUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F2N3O/c1-6-10(19-5-18-6)4-17-7-2-8(13)11(9(14)3-7)20-12(15)16/h2-3,5,12,17H,4H2,1H3,(H,18,19).
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline has a molecular weight of 322.14 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 62743219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).