2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide

C12H13ClF3N3O — CID 15383118

IUPAC2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide
SMILESCCCc1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl
InChIInChI=1S/C12H13ClF3N3O/c1-2-3-6-4-7(12(14,15)16)5-8(9(6)13)10(20)19-11(17)18/h4-5H,2-3H2,1H3,(H4,17,18,19,20)
InChIKeyIIALVOZPEGSBLN-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.72
Rot. Bonds3

About 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide

2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide (PubChem CID 15383118) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide
PubChem CID15383118
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide
SMILESCCCc1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl
InChIInChI=1S/C12H13ClF3N3O/c1-2-3-6-4-7(12(14,15)16)5-8(9(6)13)10(20)19-11(17)18/h4-5H,2-3H2,1H3,(H4,17,18,19,20)
InChIKeyIIALVOZPEGSBLN-UHFFFAOYSA-N
XLogP2.72
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.72
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 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide (CID 15383118) is 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide is CCCc1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl.
What is the InChIKey of 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide?
The InChIKey is IIALVOZPEGSBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-2-3-6-4-7(12(14,15)16)5-8(9(6)13)10(20)19-11(17)18/h4-5H,2-3H2,1H3,(H4,17,18,19,20).
What are the key properties of 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide?
2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide has a molecular weight of 307.70 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(diaminomethylidene)-3-propyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 15383118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).