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

C12H13ClFN3 — CID 103040930

IUPAC2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C12H13ClFN3/c13-11-5-9(1-2-12(11)14)6-17-7-10(3-4-15)16-8-17/h1-2,5,7-8H,3-4,6,15H2
InChIKeyKQWBHOQJAQDNEG-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.23
Rot. Bonds4

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

2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine (PubChem CID 103040930) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
PubChem CID103040930
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C12H13ClFN3/c13-11-5-9(1-2-12(11)14)6-17-7-10(3-4-15)16-8-17/h1-2,5,7-8H,3-4,6,15H2
InChIKeyKQWBHOQJAQDNEG-UHFFFAOYSA-N
XLogP2.23
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 82930056
2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine
CID 103040932
2-[1-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]ethanamine
CID 79982797
2-[1-(2,3-dihydro-1H-inden-5-ylmethyl)imidazol-4-yl]ethanamine
CID 79982536
2-[1-[2-(4-chlorophenyl)ethyl]imidazol-4-yl]ethanamine
CID 96663652
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethanamine
CID 79982620
1-[(3-chloro-4-fluorophenyl)methyl]imidazole-4-sulfonamide
CID 103042428
2-[1-[(3-methylphenyl)methyl]imidazol-4-yl]ethanamine
CID 79983345
1-[(3-chloro-4-fluorophenyl)methyl]imidazole-4-sulfonyl chloride
CID 103040669
2-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 79982894
1-[(4-chlorophenyl)methyl]-4-(2-phenylethyl)imidazole
CID 67751239
2-[1-(thiophen-3-ylmethyl)imidazol-4-yl]ethanamine
CID 79982358

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine (CID 103040930) is 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine is NCCc1cn(Cc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The InChIKey is KQWBHOQJAQDNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c13-11-5-9(1-2-12(11)14)6-17-7-10(3-4-15)16-8-17/h1-2,5,7-8H,3-4,6,15H2.
What are the key properties of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 103040930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).