1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

C19H23F3N4O2 — CID 171927277

IUPAC1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)c1ccccc1CNCC1C2CNCC12
InChIInChI=1S/C14H17F3N2.C5H6N2O2/c15-14(16,17)13-4-2-1-3-9(13)5-18-6-10-11-7-19-8-12(10)11;1-7-2-4(5(8)9)6-3-7/h1-4,10-12,18-19H,5-8H2;2-3H,1H3,(H,8,9)
InChIKeyVBWCMGVSJRPKOH-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.38
Rot. Bonds5

About 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (PubChem CID 171927277) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
PubChem CID171927277
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)O)c1.FC(F)(F)c1ccccc1CNCC1C2CNCC12
InChIInChI=1S/C14H17F3N2.C5H6N2O2/c15-14(16,17)13-4-2-1-3-9(13)5-18-6-10-11-7-19-8-12(10)11;1-7-2-4(5(8)9)6-3-7/h1-4,10-12,18-19H,5-8H2;2-3H,1H3,(H,8,9)
InChIKeyVBWCMGVSJRPKOH-UHFFFAOYSA-N
XLogP2.38
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (CID 171927277) is 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)O)c1.FC(F)(F)c1ccccc1CNCC1C2CNCC12.
What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
The InChIKey is VBWCMGVSJRPKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2.C5H6N2O2/c15-14(16,17)13-4-2-1-3-9(13)5-18-6-10-11-7-19-8-12(10)11;1-7-2-4(5(8)9)6-3-7/h1-4,10-12,18-19H,5-8H2;2-3H,1H3,(H,8,9).
What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?
1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 171927277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).