3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline

C12H13F2N3O — CID 62743456

IUPAC3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2cccc(OC(F)F)c2)[nH]1
InChIInChI=1S/C12H13F2N3O/c1-8-15-6-10(17-8)7-16-9-3-2-4-11(5-9)18-12(13)14/h2-6,12,16H,7H2,1H3,(H,15,17)
InChIKeyCBZALIRBVYCRII-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.93
Rot. Bonds5

About 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline

3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline (PubChem CID 62743456) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
PubChem CID62743456
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2cccc(OC(F)F)c2)[nH]1
InChIInChI=1S/C12H13F2N3O/c1-8-15-6-10(17-8)7-16-9-3-2-4-11(5-9)18-12(13)14/h2-6,12,16H,7H2,1H3,(H,15,17)
InChIKeyCBZALIRBVYCRII-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

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Related Compounds

methyl 5-[[3-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79406873
3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)aniline
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N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline
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3-(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109711
3-(difluoromethoxy)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
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3-(difluoromethoxy)-N-(2-methylpropyl)aniline
CID 43698814
3-(difluoromethoxy)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416795
2-[[3-(difluoromethoxy)anilino]methyl]-6-methoxyphenol
CID 43698991
N-butyl-3-(difluoromethoxy)aniline
CID 43699124
4-bromo-3-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62742136
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)aniline
CID 55233867
3-(difluoromethoxy)-N-(2-phenylethyl)aniline
CID 43698801

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline (CID 62743456) is 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline is Cc1ncc(CNc2cccc(OC(F)F)c2)[nH]1.
What is the InChIKey of 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
The InChIKey is CBZALIRBVYCRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-8-15-6-10(17-8)7-16-9-3-2-4-11(5-9)18-12(13)14/h2-6,12,16H,7H2,1H3,(H,15,17).
What are the key properties of 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-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 3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline is sourced from PubChem (CID 62743456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).