4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide

C16H17F2N3 — CID 116789572

IUPAC4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(F)(F)c2ccccc2)cc1
InChIInChI=1S/C16H17F2N3/c1-21(14-9-7-12(8-10-14)15(19)20)11-16(17,18)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,19,20)
InChIKeyBKPNDYXLUXLQPE-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.20
Rot. Bonds5

About 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide

4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide (PubChem CID 116789572) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide
PubChem CID116789572
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(F)(F)c2ccccc2)cc1
InChIInChI=1S/C16H17F2N3/c1-21(14-9-7-12(8-10-14)15(19)20)11-16(17,18)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,19,20)
InChIKeyBKPNDYXLUXLQPE-UHFFFAOYSA-N
XLogP3.20
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.20
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-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
4-[3-(4-carbamimidoyl-N-methylanilino)propyl-methylamino]benzenecarboximidamide
CID 122182388
4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63693855
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236757
benzenecarboximidamide;sulfane
CID 172701796
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
ethane;4-phenylbenzenecarboximidamide
CID 91221015
2-[(2,2-difluoro-2-phenylethyl)-methylamino]ethanethioamide
CID 116789418
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
CID 107117715
4-[(4-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 61417684
benzenecarboximidamide;hydron;chloride
CID 66824376
4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 55152264

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide?
The IUPAC name of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide (CID 116789572) is 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC(F)(F)c2ccccc2)cc1.
What is the InChIKey of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide?
The InChIKey is BKPNDYXLUXLQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-21(14-9-7-12(8-10-14)15(19)20)11-16(17,18)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,19,20).
What are the key properties of 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide?
4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide has a molecular weight of 289.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-2-phenylethyl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 116789572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).