1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine

C11H16F2N4 — CID 116512523

IUPAC1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H16F2N4/c1-7(2)6-15-11(17-14)16-10-4-8(12)3-9(13)5-10/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17)
InChIKeyJHISQQNYKNRLAV-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.85
Rot. Bonds3

About 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine

1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine (PubChem CID 116512523) has the molecular formula C11H16F2N4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
PubChem CID116512523
Molecular FormulaC11H16F2N4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H16F2N4/c1-7(2)6-15-11(17-14)16-10-4-8(12)3-9(13)5-10/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17)
InChIKeyJHISQQNYKNRLAV-UHFFFAOYSA-N
XLogP1.85
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 62381463
1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine
CID 116515414
1-amino-3-(2-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 116512402
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116512516
3-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]benzamide
CID 107811886
1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine
CID 116514980
1-amino-3-(3-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 114262957
1-amino-2-(2-methylpropyl)-3-naphthalen-1-ylguanidine
CID 116511489
1-amino-2-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)guanidine
CID 116515831
1-amino-3-[1-(2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 116513970
N-(3,5-difluorophenyl)-3-methylbutanamide
CID 2987889
1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110921193

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine (CID 116512523) is 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\NN)Nc1cc(F)cc(F)c1.
What is the InChIKey of 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is JHISQQNYKNRLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4/c1-7(2)6-15-11(17-14)16-10-4-8(12)3-9(13)5-10/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine?
1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 242.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 116512523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).