3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide

C11H13F4N3 — CID 103370699

IUPAC3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN(C)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C11H13F4N3/c1-18(8-4-2-3-7(12)5-8)6-9(10(16)17)11(13,14)15/h2-5,9H,6H2,1H3,(H3,16,17)
InChIKeyBEHQKZLCXUXSTL-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.38
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide

3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide (PubChem CID 103370699) has the molecular formula C11H13F4N3 and a molecular weight of 263.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide
PubChem CID103370699
Molecular FormulaC11H13F4N3
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN(C)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C11H13F4N3/c1-18(8-4-2-3-7(12)5-8)6-9(10(16)17)11(13,14)15/h2-5,9H,6H2,1H3,(H3,16,17)
InChIKeyBEHQKZLCXUXSTL-UHFFFAOYSA-N
XLogP2.38
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.38
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

3,3,3-trifluoro-2-[(N-methylanilino)methyl]propanimidamide
CID 103370527
3,3,3-trifluoro-2-[(3-methoxy-N-methylanilino)methyl]propanimidamide
CID 103370690
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370719
1-cyclopentyl-N'-(3-fluorophenyl)-N'-methylethane-1,2-diamine
CID 113448204
2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371040
2-methyl-3-(N-methylanilino)propanimidamide
CID 43175003
3,3,3-trifluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]propanimidamide
CID 103370556
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide
CID 103370622
1-(3,4-difluorophenyl)-N'-(3-fluorophenyl)-N'-methylethane-1,2-diamine
CID 107520745
N-(chloromethyl)-3-fluoro-N-methylaniline
CID 115262926
[(2R)-3-(3-fluoro-N-methylanilino)-2-formyloxypropyl] acetate
CID 89271189
methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate
CID 65473627

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide (CID 103370699) is 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide is [H]/N=C(\N)C(CN(C)c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide?
The InChIKey is BEHQKZLCXUXSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3/c1-18(8-4-2-3-7(12)5-8)6-9(10(16)17)11(13,14)15/h2-5,9H,6H2,1H3,(H3,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide?
3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide has a molecular weight of 263.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide is sourced from PubChem (CID 103370699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).