N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide

C11H16FN3 — CID 63211731

IUPACN-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide
SMILESCc1cc(/C(=N/C(C)C)NN)ccc1F
InChIInChI=1S/C11H16FN3/c1-7(2)14-11(15-13)9-4-5-10(12)8(3)6-9/h4-7H,13H2,1-3H3,(H,14,15)
InChIKeyOZCBMAVUJZFPMY-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.75
Rot. Bonds2

About N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide

N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 63211731) has the molecular formula C11H16FN3 and a molecular weight of 209.27 g/mol. Its IUPAC name is N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide
PubChem CID63211731
Molecular FormulaC11H16FN3
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC NameN-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide
SMILESCc1cc(/C(=N/C(C)C)NN)ccc1F
InChIInChI=1S/C11H16FN3/c1-7(2)14-11(15-13)9-4-5-10(12)8(3)6-9/h4-7H,13H2,1-3H3,(H,14,15)
InChIKeyOZCBMAVUJZFPMY-UHFFFAOYSA-N
XLogP1.75
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide (CID 63211731) is N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide is Cc1cc(/C(=N/C(C)C)NN)ccc1F.
What is the InChIKey of N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is OZCBMAVUJZFPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3/c1-7(2)14-11(15-13)9-4-5-10(12)8(3)6-9/h4-7H,13H2,1-3H3,(H,14,15).
What are the key properties of N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide?
N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 209.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-fluoro-3-methyl-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 63211731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).