N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine

C12H12BrClFN3 — CID 106762810

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ncc[nH]1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H12BrClFN3/c1-2-16-11(12-17-5-6-18-12)7-3-4-8(13)9(14)10(7)15/h3-6,11,16H,2H2,1H3,(H,17,18)
InChIKeyPOIIHFFBVNQQGO-UHFFFAOYSA-N
MW332.60 g/mol
LogP3.66
Rot. Bonds4

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine (PubChem CID 106762810) has the molecular formula C12H12BrClFN3 and a molecular weight of 332.60 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine
PubChem CID106762810
Molecular FormulaC12H12BrClFN3
Molecular Weight332.60 g/mol
Exact Mass330.99
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ncc[nH]1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H12BrClFN3/c1-2-16-11(12-17-5-6-18-12)7-3-4-8(13)9(14)10(7)15/h3-6,11,16H,2H2,1H3,(H,17,18)
InChIKeyPOIIHFFBVNQQGO-UHFFFAOYSA-N
XLogP3.66
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
CID 106762829
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-ethyl-4-pyridinyl)methyl]ethanamine
CID 106762905
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(3-fluoro-4-pyridinyl)-(1H-imidazol-2-yl)methyl]ethanamine
CID 104738570
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine
CID 106762929
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 106763059
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[1H-imidazol-2-yl-[2-methyl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102754769

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine (CID 106762810) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine is CCNC(c1ncc[nH]1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine?
The InChIKey is POIIHFFBVNQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3/c1-2-16-11(12-17-5-6-18-12)7-3-4-8(13)9(14)10(7)15/h3-6,11,16H,2H2,1H3,(H,17,18).
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine has a molecular weight of 332.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1H-imidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 106762810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).