1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride

C14H21ClF3N5O2 — CID 75308366

IUPAC1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1cc(F)cc(F)c1F.Cl
InChIInChI=1S/C14H20F3N5O2.ClH/c1-8(2)20-13(18)21-14(19)22-24-5-3-4-23-11-7-9(15)6-10(16)12(11)17;/h6-8H,3-5H2,1-2H3,(H5,18,19,20,21,22);1H
InChIKeyJBIBONMLQUTWGP-UHFFFAOYSA-N
MW383.80 g/mol
LogP1.85
Rot. Bonds7

About 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride

1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride (PubChem CID 75308366) has the molecular formula C14H21ClF3N5O2 and a molecular weight of 383.80 g/mol. Its IUPAC name is 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
PubChem CID75308366
Molecular FormulaC14H21ClF3N5O2
Molecular Weight383.80 g/mol
Exact Mass383.13
IUPAC Name1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1cc(F)cc(F)c1F.Cl
InChIInChI=1S/C14H20F3N5O2.ClH/c1-8(2)20-13(18)21-14(19)22-24-5-3-4-23-11-7-9(15)6-10(16)12(11)17;/h6-8H,3-5H2,1-2H3,(H5,18,19,20,21,22);1H
InChIKeyJBIBONMLQUTWGP-UHFFFAOYSA-N
XLogP1.85
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
The IUPAC name of 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride (CID 75308366) is 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride.
What is the SMILES notation for 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
The canonical SMILES for 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride is CC(C)/N=C(\N)N=C(N)NOCCCOc1cc(F)cc(F)c1F.Cl.
What is the InChIKey of 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
The InChIKey is JBIBONMLQUTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2.ClH/c1-8(2)20-13(18)21-14(19)22-24-5-3-4-23-11-7-9(15)6-10(16)12(11)17;/h6-8H,3-5H2,1-2H3,(H5,18,19,20,21,22);1H.
What are the key properties of 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride has a molecular weight of 383.80 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride is sourced from PubChem (CID 75308366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).