2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline

C11H13ClFN3 — CID 14878249

IUPAC2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline
SMILESCc1c(F)ccc(NCC2=NCCN2)c1Cl
InChIInChI=1S/C11H13ClFN3/c1-7-8(13)2-3-9(11(7)12)16-6-10-14-4-5-15-10/h2-3,16H,4-6H2,1H3,(H,14,15)
InChIKeyBOJLVYKEAAUOMD-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.20
Rot. Bonds3

About 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline

2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline (PubChem CID 14878249) has the molecular formula C11H13ClFN3 and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline
PubChem CID14878249
Molecular FormulaC11H13ClFN3
Molecular Weight241.70 g/mol
Exact Mass241.08
IUPAC Name2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline
SMILESCc1c(F)ccc(NCC2=NCCN2)c1Cl
InChIInChI=1S/C11H13ClFN3/c1-7-8(13)2-3-9(11(7)12)16-6-10-14-4-5-15-10/h2-3,16H,4-6H2,1H3,(H,14,15)
InChIKeyBOJLVYKEAAUOMD-UHFFFAOYSA-N
XLogP2.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline?
The IUPAC name of 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline (CID 14878249) is 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline.
What is the SMILES notation for 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline?
The canonical SMILES for 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline is Cc1c(F)ccc(NCC2=NCCN2)c1Cl.
What is the InChIKey of 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline?
The InChIKey is BOJLVYKEAAUOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3/c1-7-8(13)2-3-9(11(7)12)16-6-10-14-4-5-15-10/h2-3,16H,4-6H2,1H3,(H,14,15).
What are the key properties of 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline?
2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline has a molecular weight of 241.70 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-3-methylaniline is sourced from PubChem (CID 14878249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).