5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine

C19H16F3N3O2 — CID 1096543

IUPAC5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2/c1-25-15(13-4-7-16-17(8-13)27-11-26-16)10-24-18(25)23-9-12-2-5-14(6-3-12)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,23,24)
InChIKeyQDEXJCQEQVTAKI-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.45
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine

5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine (PubChem CID 1096543) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
PubChem CID1096543
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2/c1-25-15(13-4-7-16-17(8-13)27-11-26-16)10-24-18(25)23-9-12-2-5-14(6-3-12)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,23,24)
InChIKeyQDEXJCQEQVTAKI-UHFFFAOYSA-N
XLogP4.45
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine (CID 1096543) is 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine is Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
The InChIKey is QDEXJCQEQVTAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-25-15(13-4-7-16-17(8-13)27-11-26-16)10-24-18(25)23-9-12-2-5-14(6-3-12)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine has a molecular weight of 375.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine is sourced from PubChem (CID 1096543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).