1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine

C17H25F2N3 — CID 111094844

IUPAC1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1(c2c(F)cccc2F)CCCC1
InChIInChI=1S/C17H25F2N3/c1-16(2,3)22-15(20)21-11-17(9-4-5-10-17)14-12(18)7-6-8-13(14)19/h6-8H,4-5,9-11H2,1-3H3,(H3,20,21,22)
InChIKeyYZJNIHYKZZFJJJ-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.48
Rot. Bonds3

About 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine

1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine (PubChem CID 111094844) has the molecular formula C17H25F2N3 and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine
PubChem CID111094844
Molecular FormulaC17H25F2N3
Molecular Weight309.40 g/mol
Exact Mass309.20
IUPAC Name1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1(c2c(F)cccc2F)CCCC1
InChIInChI=1S/C17H25F2N3/c1-16(2,3)22-15(20)21-11-17(9-4-5-10-17)14-12(18)7-6-8-13(14)19/h6-8H,4-5,9-11H2,1-3H3,(H3,20,21,22)
InChIKeyYZJNIHYKZZFJJJ-UHFFFAOYSA-N
XLogP3.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.48
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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Related Compounds

1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111813289
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
[1-(2,6-difluorophenyl)cyclopentyl]methanamine
CID 47002854
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-propan-2-ylguanidine
CID 111816564
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
1-tert-butyl-2-[(1-methylsulfanylcyclobutyl)methyl]guanidine;hydroiodide
CID 120605845
N-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]acetamide
CID 154775614
1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 62364401
1-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111812074
1-cyclohexyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111816619
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-propylguanidine;hydroiodide
CID 111816613
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine (CID 111094844) is 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine is CC(C)(C)N/C(N)=N/CC1(c2c(F)cccc2F)CCCC1.
What is the InChIKey of 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine?
The InChIKey is YZJNIHYKZZFJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3/c1-16(2,3)22-15(20)21-11-17(9-4-5-10-17)14-12(18)7-6-8-13(14)19/h6-8H,4-5,9-11H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine?
1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine has a molecular weight of 309.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine is sourced from PubChem (CID 111094844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).