N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide

C10H13ClFN3 — CID 61361283

IUPACN-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\NN)c1cc(Cl)ccc1F
InChIInChI=1S/C10H13ClFN3/c1-6(2)14-10(15-13)8-5-7(11)3-4-9(8)12/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyOMRAJFWGJGAQRB-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.10
Rot. Bonds2

About N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide

N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 61361283) has the molecular formula C10H13ClFN3 and a molecular weight of 229.69 g/mol. Its IUPAC name is N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide
PubChem CID61361283
Molecular FormulaC10H13ClFN3
Molecular Weight229.69 g/mol
Exact Mass229.08
IUPAC NameN-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide
SMILESCC(C)/N=C(\NN)c1cc(Cl)ccc1F
InChIInChI=1S/C10H13ClFN3/c1-6(2)14-10(15-13)8-5-7(11)3-4-9(8)12/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyOMRAJFWGJGAQRB-UHFFFAOYSA-N
XLogP2.10
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.10
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-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide (CID 61361283) is N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide is CC(C)/N=C(\NN)c1cc(Cl)ccc1F.
What is the InChIKey of N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is OMRAJFWGJGAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3/c1-6(2)14-10(15-13)8-5-7(11)3-4-9(8)12/h3-6H,13H2,1-2H3,(H,14,15).
What are the key properties of N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide?
N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 229.69 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-5-chloro-2-fluoro-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 61361283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).