N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine

C12H13ClFN3 — CID 102615563

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine
SMILESFc1ccc(Cl)c(CNCCn2ccnc2)c1
InChIInChI=1S/C12H13ClFN3/c13-12-2-1-11(14)7-10(12)8-15-3-5-17-6-4-16-9-17/h1-2,4,6-7,9,15H,3,5,8H2
InChIKeyUIDNNDWTMUICSQ-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.47
Rot. Bonds5

About N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine

N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine (PubChem CID 102615563) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine
PubChem CID102615563
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine
SMILESFc1ccc(Cl)c(CNCCn2ccnc2)c1
InChIInChI=1S/C12H13ClFN3/c13-12-2-1-11(14)7-10(12)8-15-3-5-17-6-4-16-9-17/h1-2,4,6-7,9,15H,3,5,8H2
InChIKeyUIDNNDWTMUICSQ-UHFFFAOYSA-N
XLogP2.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.47
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

N-[(2-chloro-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 54958468
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
1-(2,5-dichlorophenyl)-2-(2-imidazol-1-ylethylamino)ethanol
CID 61463037
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155459
3-fluoro-N-(2-imidazol-1-ylethyl)aniline
CID 62564347
N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001
N-[[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl]-2-imidazol-1-ylethanamine
CID 56853829

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine (CID 102615563) is N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine is Fc1ccc(Cl)c(CNCCn2ccnc2)c1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine?
The InChIKey is UIDNNDWTMUICSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c13-12-2-1-11(14)7-10(12)8-15-3-5-17-6-4-16-9-17/h1-2,4,6-7,9,15H,3,5,8H2.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine?
N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine is sourced from PubChem (CID 102615563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).