1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine

C15H20F3N5O3 — CID 75012417

IUPAC1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine
SMILESNC(=N/C(N)=N/C1CC1)NOCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)26-12-6-4-11(5-7-12)24-8-1-9-25-23-14(20)22-13(19)21-10-2-3-10/h4-7,10H,1-3,8-9H2,(H5,19,20,21,22,23)
InChIKeyJESWUJNDNQILLW-UHFFFAOYSA-N
MW375.35 g/mol
LogP1.67
Rot. Bonds8

About 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine

1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine (PubChem CID 75012417) has the molecular formula C15H20F3N5O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine.

Molecular Properties

Compound Name1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine
PubChem CID75012417
Molecular FormulaC15H20F3N5O3
Molecular Weight375.35 g/mol
Exact Mass375.15
IUPAC Name1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine
SMILESNC(=N/C(N)=N/C1CC1)NOCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H20F3N5O3/c16-15(17,18)26-12-6-4-11(5-7-12)24-8-1-9-25-23-14(20)22-13(19)21-10-2-3-10/h4-7,10H,1-3,8-9H2,(H5,19,20,21,22,23)
InChIKeyJESWUJNDNQILLW-UHFFFAOYSA-N
XLogP1.67
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
CID 118045517
1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 74053002
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791
2-[6-[4-(trifluoromethoxy)phenoxy]hexyl]pyrrolidine
CID 90909757
2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85087970
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120666068
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine?
The IUPAC name of 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine (CID 75012417) is 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine.
What is the SMILES notation for 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine?
The canonical SMILES for 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine is NC(=N/C(N)=N/C1CC1)NOCCCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine?
The InChIKey is JESWUJNDNQILLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3/c16-15(17,18)26-12-6-4-11(5-7-12)24-8-1-9-25-23-14(20)22-13(19)21-10-2-3-10/h4-7,10H,1-3,8-9H2,(H5,19,20,21,22,23).
What are the key properties of 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine?
1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine has a molecular weight of 375.35 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine is sourced from PubChem (CID 75012417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).