4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide

C15H20F3N3 — CID 63624277

IUPAC4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H20F3N3/c1-10-3-2-7-21(8-6-10)11-4-5-12(14(19)20)13(9-11)15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H3,19,20)
InChIKeyURFIQMUEWGTRFT-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.62
Rot. Bonds2

About 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide

4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 63624277) has the molecular formula C15H20F3N3 and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID63624277
Molecular FormulaC15H20F3N3
Molecular Weight299.34 g/mol
Exact Mass299.16
IUPAC Name4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H20F3N3/c1-10-3-2-7-21(8-6-10)11-4-5-12(14(19)20)13(9-11)15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H3,19,20)
InChIKeyURFIQMUEWGTRFT-UHFFFAOYSA-N
XLogP3.62
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.62
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

4-(3-ethylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43584574
4-(2,4-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 62330156
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356345
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide
CID 102781481
5-(3-methoxypiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 102958460
5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 63667982
2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107279080
4-[2-(hydroxymethyl)morpholin-4-yl]-2-(trifluoromethyl)benzenecarboximidamide
CID 81195077
4-(azocan-1-yl)-2-methylbenzenecarboximidamide
CID 81279161
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
CID 104528853
2-bromo-4-(4-tert-butylpiperidin-1-yl)benzenecarboximidamide
CID 107279256
4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 62488493

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide (CID 63624277) is 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCC(C)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is URFIQMUEWGTRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3/c1-10-3-2-7-21(8-6-10)11-4-5-12(14(19)20)13(9-11)15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H3,19,20).
What are the key properties of 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide?
4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 299.34 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylazepan-1-yl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 63624277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).