(1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine

C10H11BrF3N5 — CID 21492906

IUPAC(1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine
SMILESC/N=C(N)/N=C(\N)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H11BrF3N5/c1-17-8(15)19-9(16)18-7-3-2-5(11)4-6(7)10(12,13)14/h2-4H,1H3,(H5,15,16,17,18,19)
InChIKeyKKCODEJTTXCZHC-UHFFFAOYSA-N
MW338.13 g/mol
LogP2.14
Rot. Bonds1

About (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine

(1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine (PubChem CID 21492906) has the molecular formula C10H11BrF3N5 and a molecular weight of 338.13 g/mol. Its IUPAC name is (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine
PubChem CID21492906
Molecular FormulaC10H11BrF3N5
Molecular Weight338.13 g/mol
Exact Mass337.01
IUPAC Name(1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine
SMILESC/N=C(N)/N=C(\N)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H11BrF3N5/c1-17-8(15)19-9(16)18-7-3-2-5(11)4-6(7)10(12,13)14/h2-4H,1H3,(H5,15,16,17,18,19)
InChIKeyKKCODEJTTXCZHC-UHFFFAOYSA-N
XLogP2.14
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 52.14
H-Bond Donors ≤ 53
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

(4-Bromo-2,6-dimethyl-phenyl)-imidazolidin-2-ylidene-amine
CID 12406830
N,N''-Bis(4-bromo-2-methylphenyl)guanidine
CID 14125583
(4-Bromo-2-(trifluoromethyl)phenyl)thiourea
CID 2783234
N-[2,4-dibromo-6-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 23275016
N-(4-Bromo-2-methylphenyl)thiourea
CID 3457258
1-beta-Phenylethyl-5-p-bromophenyl biguanide hydrochloride
CID 24835749
2-Methyl-1-[2-(trifluoromethyl)phenyl]guanidine
CID 20434516
1-(4-Fluoro-2-methylphenyl)-2-methylguanidine
CID 20434560
[Amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium
CID 21065080
1,2-Bis[4-bromo-3-(trifluoromethyl)phenyl]guanidine
CID 21065081
1-[2-Bromo-6-(trifluoromethyl)phenyl]-3-(diaminomethylidene)urea
CID 21161527
(1E)-1-[amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-2-methylguanidine
CID 21492868

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
The IUPAC name of (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine (CID 21492906) is (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine.
What is the SMILES notation for (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
The canonical SMILES for (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine is C/N=C(N)/N=C(\N)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
The InChIKey is KKCODEJTTXCZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N5/c1-17-8(15)19-9(16)18-7-3-2-5(11)4-6(7)10(12,13)14/h2-4H,1H3,(H5,15,16,17,18,19).
What are the key properties of (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine?
(1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine has a molecular weight of 338.13 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[4-bromo-2-(trifluoromethyl)anilino]methylidene]-2-methylguanidine is sourced from PubChem (CID 21492906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).