[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride

C9H11ClF3N3O2S — CID 174056666

IUPAC[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride
SMILESCC(=O)ON=C(N)c1cc(CN)sc1C(F)(F)F.Cl
InChIInChI=1S/C9H10F3N3O2S.ClH/c1-4(16)17-15-8(14)6-2-5(3-13)18-7(6)9(10,11)12;/h2H,3,13H2,1H3,(H2,14,15);1H
InChIKeyJTBPDSNRJMFSRX-UHFFFAOYSA-N
MW317.72 g/mol
LogP1.83
Rot. Bonds3

About [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride

[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride (PubChem CID 174056666) has the molecular formula C9H11ClF3N3O2S and a molecular weight of 317.72 g/mol. Its IUPAC name is [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride.

Molecular Properties

Compound Name[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride
PubChem CID174056666
Molecular FormulaC9H11ClF3N3O2S
Molecular Weight317.72 g/mol
Exact Mass317.02
IUPAC Name[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride
SMILESCC(=O)ON=C(N)c1cc(CN)sc1C(F)(F)F.Cl
InChIInChI=1S/C9H10F3N3O2S.ClH/c1-4(16)17-15-8(14)6-2-5(3-13)18-7(6)9(10,11)12;/h2H,3,13H2,1H3,(H2,14,15);1H
InChIKeyJTBPDSNRJMFSRX-UHFFFAOYSA-N
XLogP1.83
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride?
The IUPAC name of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride (CID 174056666) is [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride.
What is the SMILES notation for [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride?
The canonical SMILES for [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride is CC(=O)ON=C(N)c1cc(CN)sc1C(F)(F)F.Cl.
What is the InChIKey of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride?
The InChIKey is JTBPDSNRJMFSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S.ClH/c1-4(16)17-15-8(14)6-2-5(3-13)18-7(6)9(10,11)12;/h2H,3,13H2,1H3,(H2,14,15);1H.
What are the key properties of [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride?
[[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride has a molecular weight of 317.72 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[5-(aminomethyl)-2-(trifluoromethyl)thiophen-3-yl]methylidene]amino] acetate;hydrochloride is sourced from PubChem (CID 174056666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).