3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline

C12H11BrClF2N3O — CID 62357422

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCn1ccnc1CNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C12H11BrClF2N3O/c1-19-3-2-17-10(19)6-18-9-5-7(14)4-8(13)11(9)20-12(15)16/h2-5,12,18H,6H2,1H3
InChIKeyHOQDOFXHZASZNX-UHFFFAOYSA-N
MW366.59 g/mol
LogP4.05
Rot. Bonds5

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 62357422) has the molecular formula C12H11BrClF2N3O and a molecular weight of 366.59 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID62357422
Molecular FormulaC12H11BrClF2N3O
Molecular Weight366.59 g/mol
Exact Mass364.97
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCn1ccnc1CNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C12H11BrClF2N3O/c1-19-3-2-17-10(19)6-18-9-5-7(14)4-8(13)11(9)20-12(15)16/h2-5,12,18H,6H2,1H3
InChIKeyHOQDOFXHZASZNX-UHFFFAOYSA-N
XLogP4.05
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43691103
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134194
3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline
CID 43691032
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
2-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087854
5-bromo-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 104924181
4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline
CID 164612898
4-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087975
3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline
CID 43782728
3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline
CID 62386858
4-bromo-2,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43142883
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]cycloheptanamine
CID 43691044

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 62357422) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline is Cn1ccnc1CNc1cc(Cl)cc(Br)c1OC(F)F.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is HOQDOFXHZASZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF2N3O/c1-19-3-2-17-10(19)6-18-9-5-7(14)4-8(13)11(9)20-12(15)16/h2-5,12,18H,6H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 366.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 62357422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).