2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

C14H14ClF3N4O2 — CID 10021576

IUPAC2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESNC(N)=NC(=O)CC1c2cc(Cl)ccc2C(=O)N1CCC(F)(F)F
InChIInChI=1S/C14H14ClF3N4O2/c15-7-1-2-8-9(5-7)10(6-11(23)21-13(19)20)22(12(8)24)4-3-14(16,17)18/h1-2,5,10H,3-4,6H2,(H4,19,20,21,23)
InChIKeyZCIHGBJPBCCQSS-UHFFFAOYSA-N
MW362.74 g/mol
LogP1.98
Rot. Bonds4

About 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (PubChem CID 10021576) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
PubChem CID10021576
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Name2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESNC(N)=NC(=O)CC1c2cc(Cl)ccc2C(=O)N1CCC(F)(F)F
InChIInChI=1S/C14H14ClF3N4O2/c15-7-1-2-8-9(5-7)10(6-11(23)21-13(19)20)22(12(8)24)4-3-14(16,17)18/h1-2,5,10H,3-4,6H2,(H4,19,20,21,23)
InChIKeyZCIHGBJPBCCQSS-UHFFFAOYSA-N
XLogP1.98
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 51.98
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 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The IUPAC name of 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (CID 10021576) is 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.
What is the SMILES notation for 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The canonical SMILES for 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is NC(N)=NC(=O)CC1c2cc(Cl)ccc2C(=O)N1CCC(F)(F)F.
What is the InChIKey of 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The InChIKey is ZCIHGBJPBCCQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c15-7-1-2-8-9(5-7)10(6-11(23)21-13(19)20)22(12(8)24)4-3-14(16,17)18/h1-2,5,10H,3-4,6H2,(H4,19,20,21,23).
What are the key properties of 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide has a molecular weight of 362.74 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-oxo-2-(3,3,3-trifluoropropyl)-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is sourced from PubChem (CID 10021576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).