1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

C6H13F3N4O — CID 104882249

IUPAC1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESC/N=C(\NN)NCCOCC(F)(F)F
InChIInChI=1S/C6H13F3N4O/c1-11-5(13-10)12-2-3-14-4-6(7,8)9/h2-4,10H2,1H3,(H2,11,12,13)
InChIKeySCIAWBLWOVNZDN-UHFFFAOYSA-N
MW214.19 g/mol
LogP-0.40
Rot. Bonds4

About 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 104882249) has the molecular formula C6H13F3N4O and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID104882249
Molecular FormulaC6H13F3N4O
Molecular Weight214.19 g/mol
Exact Mass214.10
IUPAC Name1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESC/N=C(\NN)NCCOCC(F)(F)F
InChIInChI=1S/C6H13F3N4O/c1-11-5(13-10)12-2-3-14-4-6(7,8)9/h2-4,10H2,1H3,(H2,11,12,13)
InChIKeySCIAWBLWOVNZDN-UHFFFAOYSA-N
XLogP-0.40
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

1-Amino-3-(1-methoxypropan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883039
1-Amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883041
1-Amino-3-(3-methoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883044
1-Amino-3-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883049
3-Amino-2-(2-methoxyethyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884165
1-Amino-3-(1-methoxypropan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 104885799
1-Amino-2-(3-ethoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 104885801
1-Amino-3-(2-methoxyethyl)-2-(3,3,3-trifluoropropyl)guanidine
CID 104885809
1-Amino-2-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886392
1-Amino-2-(3-ethoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886393
1-Amino-3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886394
1-Amino-2-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886395

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 104882249) is 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is C/N=C(\NN)NCCOCC(F)(F)F.
What is the InChIKey of 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is SCIAWBLWOVNZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N4O/c1-11-5(13-10)12-2-3-14-4-6(7,8)9/h2-4,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 214.19 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 104882249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).