3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

C14H18F3N3 — CID 107110319

IUPAC3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H18F3N3/c1-9-4-2-6-11(13(18)19)12(9)20-7-3-5-10(8-20)14(15,16)17/h2,4,6,10H,3,5,7-8H2,1H3,(H3,18,19)
InChIKeyOIZYCWRTMJHIHB-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.06
Rot. Bonds2

About 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 107110319) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID107110319
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H18F3N3/c1-9-4-2-6-11(13(18)19)12(9)20-7-3-5-10(8-20)14(15,16)17/h2,4,6,10H,3,5,7-8H2,1H3,(H3,18,19)
InChIKeyOIZYCWRTMJHIHB-UHFFFAOYSA-N
XLogP3.06
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
3-methyl-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 107110421
2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboximidamide
CID 81037572
2-amino-3-[3-(trifluoromethyl)piperidin-1-yl]phenol
CID 168654651
(2-amino-3-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60682147
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide
CID 107110287
2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbenzenecarboximidamide
CID 107109980
(2-amino-6-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102753
1-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 117008259
2-(3-hydroxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017272
(1S)-1-[2-fluoro-6-[3-(trifluoromethyl)piperidin-1-yl]phenyl]ethanol
CID 79009309
(1S)-1-[2-[3-(trifluoromethyl)piperidin-1-yl]phenyl]propan-1-ol
CID 103960219

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (CID 107110319) is 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C)c1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is OIZYCWRTMJHIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-9-4-2-6-11(13(18)19)12(9)20-7-3-5-10(8-20)14(15,16)17/h2,4,6,10H,3,5,7-8H2,1H3,(H3,18,19).
What are the key properties of 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide has a molecular weight of 285.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 107110319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).