4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide

C12H13ClF3N3O — CID 18925724

IUPAC4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide
SMILESCC(C)c1cc(Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C12H13ClF3N3O/c1-5(2)6-4-9(13)8(12(14,15)16)3-7(6)10(20)19-11(17)18/h3-5H,1-2H3,(H4,17,18,19,20)
InChIKeyQMOZBMVWUJZXGU-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.90
Rot. Bonds2

About 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide

4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide (PubChem CID 18925724) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide
PubChem CID18925724
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide
SMILESCC(C)c1cc(Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C12H13ClF3N3O/c1-5(2)6-4-9(13)8(12(14,15)16)3-7(6)10(20)19-11(17)18/h3-5H,1-2H3,(H4,17,18,19,20)
InChIKeyQMOZBMVWUJZXGU-UHFFFAOYSA-N
XLogP2.90
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide (CID 18925724) is 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide is CC(C)c1cc(Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide?
The InChIKey is QMOZBMVWUJZXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-5(2)6-4-9(13)8(12(14,15)16)3-7(6)10(20)19-11(17)18/h3-5H,1-2H3,(H4,17,18,19,20).
What are the key properties of 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide?
4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide has a molecular weight of 307.70 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-2-propan-2-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18925724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).