3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine

C9H17F3N4 — CID 104884460

IUPAC3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)/N=C(\NN)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H17F3N4/c1-6(2)14-8(15-13)16(7-3-4-7)5-9(10,11)12/h6-7H,3-5,13H2,1-2H3,(H,14,15)
InChIKeySAKBSEBEPBVOPU-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.24
Rot. Bonds3

About 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine

3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104884460) has the molecular formula C9H17F3N4 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID104884460
Molecular FormulaC9H17F3N4
Molecular Weight238.26 g/mol
Exact Mass238.14
IUPAC Name3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)/N=C(\NN)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H17F3N4/c1-6(2)14-8(15-13)16(7-3-4-7)5-9(10,11)12/h6-7H,3-5,13H2,1-2H3,(H,14,15)
InChIKeySAKBSEBEPBVOPU-UHFFFAOYSA-N
XLogP1.24
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-Cyclopropyl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364119
1-Cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364120
2-Cyclopropyl-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62364566
3-Amino-2-methyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882055
3-Amino-1-cyclopropyl-2-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882058
3-Amino-2-methyl-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882060
3-Amino-1,2-dimethyl-1-(3,3,3-trifluoropropyl)guanidine
CID 104882312
3-Amino-2-butyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884156
3-Amino-1-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884162
3-Amino-2-cyclopropyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884164
3-Amino-2-ethyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884424
3-Amino-1-propan-2-yl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884425

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine (CID 104884460) is 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine is CC(C)/N=C(\NN)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is SAKBSEBEPBVOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4/c1-6(2)14-8(15-13)16(7-3-4-7)5-9(10,11)12/h6-7H,3-5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 238.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104884460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).