4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide

C14H18F3N3O — CID 102781481

IUPAC4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)C2CO)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-8-4-5-20(12(8)7-21)9-2-3-10(13(18)19)11(6-9)14(15,16)17/h2-3,6,8,12,21H,4-5,7H2,1H3,(H3,18,19)
InChIKeyXUIKRCFHHWLASF-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.20
Rot. Bonds3

About 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide

4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 102781481) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID102781481
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)C2CO)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-8-4-5-20(12(8)7-21)9-2-3-10(13(18)19)11(6-9)14(15,16)17/h2-3,6,8,12,21H,4-5,7H2,1H3,(H3,18,19)
InChIKeyXUIKRCFHHWLASF-UHFFFAOYSA-N
XLogP2.20
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide (CID 102781481) is 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(C)C2CO)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is XUIKRCFHHWLASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-8-4-5-20(12(8)7-21)9-2-3-10(13(18)19)11(6-9)14(15,16)17/h2-3,6,8,12,21H,4-5,7H2,1H3,(H3,18,19).
What are the key properties of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide?
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 301.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 102781481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).