2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H22F3N3 — CID 109474611

IUPAC2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(C)CCCC1
InChIInChI=1S/C12H22F3N3/c1-11(5-3-4-6-11)9-18-10(16-2)17-8-7-12(13,14)15/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyRJIQWTRTJHHMOB-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.68
Rot. Bonds4

About 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474611) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474611
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(C)CCCC1
InChIInChI=1S/C12H22F3N3/c1-11(5-3-4-6-11)9-18-10(16-2)17-8-7-12(13,14)15/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyRJIQWTRTJHHMOB-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474611) is 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1(C)CCCC1.
What is the InChIKey of 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is RJIQWTRTJHHMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-11(5-3-4-6-11)9-18-10(16-2)17-8-7-12(13,14)15/h3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 265.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).