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

C12H14F3N3O — CID 18925631

IUPACN-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
SMILESCCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C12H14F3N3O/c1-2-3-7-4-5-8(12(13,14)15)6-9(7)10(19)18-11(16)17/h4-6H,2-3H2,1H3,(H4,16,17,18,19)
InChIKeyOAYZHVVCBQKJKV-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.07
Rot. Bonds3

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

N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide (PubChem CID 18925631) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
PubChem CID18925631
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC NameN-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
SMILESCCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C12H14F3N3O/c1-2-3-7-4-5-8(12(13,14)15)6-9(7)10(19)18-11(16)17/h4-6H,2-3H2,1H3,(H4,16,17,18,19)
InChIKeyOAYZHVVCBQKJKV-UHFFFAOYSA-N
XLogP2.07
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.07
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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Related Compounds

N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 18925748
2-propyl-5-(trifluoromethyl)aniline
CID 105455059
N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide
CID 18937302
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891
N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
CID 18937160
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927180

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide (CID 18925631) is N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide is CCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide?
The InChIKey is OAYZHVVCBQKJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-2-3-7-4-5-8(12(13,14)15)6-9(7)10(19)18-11(16)17/h4-6H,2-3H2,1H3,(H4,16,17,18,19).
What are the key properties of N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide has a molecular weight of 273.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18925631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).