1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C14H18F3N3O2 — CID 110916048

IUPAC1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCOc1cc(C/N=C(\N)NC2CC2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-21-12-6-9(7-19-13(18)20-10-3-4-10)2-5-11(12)22-8-14(15,16)17/h2,5-6,10H,3-4,7-8H2,1H3,(H3,18,19,20)
InChIKeyFFBZKIICRPOLMI-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.20
Rot. Bonds6

About 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 110916048) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID110916048
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCOc1cc(C/N=C(\N)NC2CC2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-21-12-6-9(7-19-13(18)20-10-3-4-10)2-5-11(12)22-8-14(15,16)17/h2,5-6,10H,3-4,7-8H2,1H3,(H3,18,19,20)
InChIKeyFFBZKIICRPOLMI-UHFFFAOYSA-N
XLogP2.20
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
1-cyclopropyl-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110934043
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316232
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
CID 122096183
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111048215
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050169
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 110916048) is 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is COc1cc(C/N=C(\N)NC2CC2)ccc1OCC(F)(F)F.
What is the InChIKey of 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is FFBZKIICRPOLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-21-12-6-9(7-19-13(18)20-10-3-4-10)2-5-11(12)22-8-14(15,16)17/h2,5-6,10H,3-4,7-8H2,1H3,(H3,18,19,20).
What are the key properties of 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 317.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110916048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).