4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

C14H18F3N3O — CID 81299929

IUPAC4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O/c1-21-10-2-3-11(13(18)19)12(8-10)20-6-4-9(5-7-20)14(15,16)17/h2-3,8-9H,4-7H2,1H3,(H3,18,19)
InChIKeyRQPSSESSQISKME-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.76
Rot. Bonds3

About 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 81299929) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID81299929
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC)cc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O/c1-21-10-2-3-11(13(18)19)12(8-10)20-6-4-9(5-7-20)14(15,16)17/h2-3,8-9H,4-7H2,1H3,(H3,18,19)
InChIKeyRQPSSESSQISKME-UHFFFAOYSA-N
XLogP2.76
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (CID 81299929) is 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OC)cc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is RQPSSESSQISKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-21-10-2-3-11(13(18)19)12(8-10)20-6-4-9(5-7-20)14(15,16)17/h2-3,8-9H,4-7H2,1H3,(H3,18,19).
What are the key properties of 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide has a molecular weight of 301.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 81299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).