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

C14H17ClFN3 — CID 103040932

IUPAC2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cn(Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C14H17ClFN3/c1-2-17-6-5-12-9-19(10-18-12)8-11-3-4-14(16)13(15)7-11/h3-4,7,9-10,17H,2,5-6,8H2,1H3
InChIKeyDANCQLMDSVQFAO-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.88
Rot. Bonds6

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

2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine (PubChem CID 103040932) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine
PubChem CID103040932
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cn(Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C14H17ClFN3/c1-2-17-6-5-12-9-19(10-18-12)8-11-3-4-14(16)13(15)7-11/h3-4,7,9-10,17H,2,5-6,8H2,1H3
InChIKeyDANCQLMDSVQFAO-UHFFFAOYSA-N
XLogP2.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 103040930
N-ethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethanamine
CID 79971788
N-[2-[1-[(5-chloro-2-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 103049573
N-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79971964
N-[2-[1-[(2,4-dichlorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79986003
N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79985027
N-[2-[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 102619765
N-[2-(1-benzylimidazol-4-yl)ethyl]propan-1-amine
CID 79985350
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188
2-[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 82930056
N-ethyl-2-[1-(2-phenylethyl)imidazol-4-yl]ethanamine
CID 79985012
N-methyl-2-[1-[(4-methylphenyl)methyl]imidazol-4-yl]ethanamine
CID 79985488

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine (CID 103040932) is 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine is CCNCCc1cn(Cc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine?
The InChIKey is DANCQLMDSVQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-2-17-6-5-12-9-19(10-18-12)8-11-3-4-14(16)13(15)7-11/h3-4,7,9-10,17H,2,5-6,8H2,1H3.
What are the key properties of 2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine?
2-[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]-N-ethylethanamine has a molecular weight of 281.76 g/mol, XLogP of 2.88, 6 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]-N-ethylethanamine is sourced from PubChem (CID 103040932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).