1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

C12H13ClFN3 — CID 112652047

IUPAC1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFN3/c1-17-6-5-16-11(17)8-15-7-9-3-2-4-10(14)12(9)13/h2-6,15H,7-8H2,1H3
InChIKeyWEBUCBFACLQBDF-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.50
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 112652047) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID112652047
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFN3/c1-17-6-5-16-11(17)8-15-7-9-3-2-4-10(14)12(9)13/h2-6,15H,7-8H2,1H3
InChIKeyWEBUCBFACLQBDF-UHFFFAOYSA-N
XLogP2.50
TPSA29.85 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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]-1-(2,4,5-trifluorophenyl)methanamine
CID 113263576
2,6-difluoro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43088131
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652052
1-(2-ethoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63001857
N-(2,6-difluorophenyl)-2-[(1-methylimidazol-2-yl)methylamino]acetamide
CID 63295828
2-ethoxy-6-[[(1-methylimidazol-2-yl)methylamino]methyl]phenol
CID 63237468
[1-(2-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethyl]hydrazine
CID 105322944
N-[[1-[(2,3-difluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62223730
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237375
N-[[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 102856727
N-[1-(2-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 105011340
2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 114067825

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 112652047) is 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is Cn1ccnc1CNCc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is WEBUCBFACLQBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-17-6-5-16-11(17)8-15-7-9-3-2-4-10(14)12(9)13/h2-6,15H,7-8H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 253.71 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 112652047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).