1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine

C14H20F3N3O — CID 75493865

IUPAC1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(OC(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N3O/c1-9(2)21-11-6-5-10(8-20-13(18-3)19-4)12(7-11)14(15,16)17/h5-7,9H,8H2,1-4H3,(H2,18,19,20)
InChIKeyCCRDZDRTXCHWQO-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.79
Rot. Bonds4

About 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine

1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 75493865) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID75493865
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(OC(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N3O/c1-9(2)21-11-6-5-10(8-20-13(18-3)19-4)12(7-11)14(15,16)17/h5-7,9H,8H2,1-4H3,(H2,18,19,20)
InChIKeyCCRDZDRTXCHWQO-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-(3,4-difluorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 110930216
2-methyl-1-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193805
3-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119768894
1-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119315076
2-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 119315081
2-amino-3-methoxy-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 120988650
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030929
(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 119315071
(2S)-2-amino-3-phenyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119315068
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119315072

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 75493865) is 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NC)NCc1ccc(OC(C)C)cc1C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is CCRDZDRTXCHWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-9(2)21-11-6-5-10(8-20-13(18-3)19-4)12(7-11)14(15,16)17/h5-7,9H,8H2,1-4H3,(H2,18,19,20).
What are the key properties of 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 75493865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).