N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine

C12H12F3N3 — CID 146227778

IUPACN-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine
SMILESCNc1cn(CC2=CCC(F)=C(F)C(F)=C2)cn1
InChIInChI=1S/C12H12F3N3/c1-16-11-6-18(7-17-11)5-8-2-3-9(13)12(15)10(14)4-8/h2,4,6-7,16H,3,5H2,1H3
InChIKeyWLNYPVQUMKFICD-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.26
Rot. Bonds3

About N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine

N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine (PubChem CID 146227778) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine.

Molecular Properties

Compound NameN-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine
PubChem CID146227778
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC NameN-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine
SMILESCNc1cn(CC2=CCC(F)=C(F)C(F)=C2)cn1
InChIInChI=1S/C12H12F3N3/c1-16-11-6-18(7-17-11)5-8-2-3-9(13)12(15)10(14)4-8/h2,4,6-7,16H,3,5H2,1H3
InChIKeyWLNYPVQUMKFICD-UHFFFAOYSA-N
XLogP3.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine?
The IUPAC name of N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine (CID 146227778) is N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine.
What is the SMILES notation for N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine?
The canonical SMILES for N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine is CNc1cn(CC2=CCC(F)=C(F)C(F)=C2)cn1.
What is the InChIKey of N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine?
The InChIKey is WLNYPVQUMKFICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-16-11-6-18(7-17-11)5-8-2-3-9(13)12(15)10(14)4-8/h2,4,6-7,16H,3,5H2,1H3.
What are the key properties of N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine?
N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine has a molecular weight of 255.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(4,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-4-amine is sourced from PubChem (CID 146227778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).