(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide

C11H12FN3O — CID 163922974

IUPAC(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide
SMILESCc1ccc(F)cc1/C=C/C(=O)N=C(N)N
InChIInChI=1S/C11H12FN3O/c1-7-2-4-9(12)6-8(7)3-5-10(16)15-11(13)14/h2-6H,1H3,(H4,13,14,15,16)/b5-3+
InChIKeyRCASVRDZLYOUAE-HWKANZROSA-N
MW221.24 g/mol
LogP0.95
Rot. Bonds2

About (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide

(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide (PubChem CID 163922974) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide
PubChem CID163922974
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide
SMILESCc1ccc(F)cc1/C=C/C(=O)N=C(N)N
InChIInChI=1S/C11H12FN3O/c1-7-2-4-9(12)6-8(7)3-5-10(16)15-11(13)14/h2-6H,1H3,(H4,13,14,15,16)/b5-3+
InChIKeyRCASVRDZLYOUAE-HWKANZROSA-N
XLogP0.95
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.95
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
4-(5-fluoro-2-methylphenyl)but-3-enamide
CID 170797411
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
(E)-1-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7945631
(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11481971
(NE)-N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 56776472
N-[(5-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 73014313
(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11358434
N-(diaminomethylidene)-2-[2-(5-fluoro-2-methylphenyl)phenyl]acetamide
CID 123278221
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
2-(2,2-dibromoethenyl)-4-fluoro-1-methylbenzene
CID 130531997
3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
CID 69436446

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide (CID 163922974) is (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide is Cc1ccc(F)cc1/C=C/C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide?
The InChIKey is RCASVRDZLYOUAE-HWKANZROSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-7-2-4-9(12)6-8(7)3-5-10(16)15-11(13)14/h2-6H,1H3,(H4,13,14,15,16)/b5-3+.
What are the key properties of (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide?
(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide has a molecular weight of 221.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 163922974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).