5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide

C14H13ClFN3 — CID 55078242

IUPAC5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(C)c1cccc(F)c1
InChIInChI=1S/C14H13ClFN3/c1-19(11-4-2-3-10(16)8-11)13-6-5-9(15)7-12(13)14(17)18/h2-8H,1H3,(H3,17,18)
InChIKeyAKNAJAYOWQFBBS-UHFFFAOYSA-N
MW277.73 g/mol
LogP3.53
Rot. Bonds3

About 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide

5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide (PubChem CID 55078242) has the molecular formula C14H13ClFN3 and a molecular weight of 277.73 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide
PubChem CID55078242
Molecular FormulaC14H13ClFN3
Molecular Weight277.73 g/mol
Exact Mass277.08
IUPAC Name5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(C)c1cccc(F)c1
InChIInChI=1S/C14H13ClFN3/c1-19(11-4-2-3-10(16)8-11)13-6-5-9(15)7-12(13)14(17)18/h2-8H,1H3,(H3,17,18)
InChIKeyAKNAJAYOWQFBBS-UHFFFAOYSA-N
XLogP3.53
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide?
The IUPAC name of 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide (CID 55078242) is 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide?
The canonical SMILES for 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)ccc1N(C)c1cccc(F)c1.
What is the InChIKey of 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide?
The InChIKey is AKNAJAYOWQFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3/c1-19(11-4-2-3-10(16)8-11)13-6-5-9(15)7-12(13)14(17)18/h2-8H,1H3,(H3,17,18).
What are the key properties of 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide?
5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide has a molecular weight of 277.73 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoro-N-methylanilino)benzenecarboximidamide is sourced from PubChem (CID 55078242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).