1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

C13H15ClFN3 — CID 50981049

IUPAC1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine
SMILESCc1ccc(F)c(CN(C)Cc2ncc[nH]2)c1Cl
InChIInChI=1S/C13H15ClFN3/c1-9-3-4-11(15)10(13(9)14)7-18(2)8-12-16-5-6-17-12/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyXAGPGESDVYHUKJ-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.14
Rot. Bonds4

About 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine (PubChem CID 50981049) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine
PubChem CID50981049
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine
SMILESCc1ccc(F)c(CN(C)Cc2ncc[nH]2)c1Cl
InChIInChI=1S/C13H15ClFN3/c1-9-3-4-11(15)10(13(9)14)7-18(2)8-12-16-5-6-17-12/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyXAGPGESDVYHUKJ-UHFFFAOYSA-N
XLogP3.14
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine (CID 50981049) is 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine is Cc1ccc(F)c(CN(C)Cc2ncc[nH]2)c1Cl.
What is the InChIKey of 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine?
The InChIKey is XAGPGESDVYHUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9-3-4-11(15)10(13(9)14)7-18(2)8-12-16-5-6-17-12/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine?
1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine has a molecular weight of 267.74 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluoro-3-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine is sourced from PubChem (CID 50981049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).