4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide

C13H16F3N3O — CID 103356345

IUPAC4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)(O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-12(20)4-5-19(7-12)8-2-3-9(11(17)18)10(6-8)13(14,15)16/h2-3,6,20H,4-5,7H2,1H3,(H3,17,18)
InChIKeyRDNQCLWWIKXZQK-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.95
Rot. Bonds2

About 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide

4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 103356345) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID103356345
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)(O)C2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O/c1-12(20)4-5-19(7-12)8-2-3-9(11(17)18)10(6-8)13(14,15)16/h2-3,6,20H,4-5,7H2,1H3,(H3,17,18)
InChIKeyRDNQCLWWIKXZQK-UHFFFAOYSA-N
XLogP1.95
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.95
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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Related Compounds

N'-hydroxy-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356289
4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 63624277
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
4-(3-hydroxy-3-methylpyrrolidin-1-yl)pyridine-2-carboximidamide
CID 103356330
4-(3-ethylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43584574
2-(4-hydroxy-4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 81096071
4-(2,4-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 62330156
4-[2-(hydroxymethyl)morpholin-4-yl]-2-(trifluoromethyl)benzenecarboximidamide
CID 81195077
4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 62488493
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide
CID 102781481
4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 43592932
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
CID 103356398

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide (CID 103356345) is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(C)(O)C2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is RDNQCLWWIKXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-12(20)4-5-19(7-12)8-2-3-9(11(17)18)10(6-8)13(14,15)16/h2-3,6,20H,4-5,7H2,1H3,(H3,17,18).
What are the key properties of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 287.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 103356345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).