2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine

C13H17F2N3 — CID 120665916

IUPAC2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCC(F)(F)C1)Nc1ccccc1
InChIInChI=1S/C13H17F2N3/c14-13(15)7-6-10(8-13)9-17-12(16)18-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,16,17,18)
InChIKeyUYSLGLLCZAOVKY-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.85
Rot. Bonds3

About 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine

2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine (PubChem CID 120665916) has the molecular formula C13H17F2N3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine
PubChem CID120665916
Molecular FormulaC13H17F2N3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCC(F)(F)C1)Nc1ccccc1
InChIInChI=1S/C13H17F2N3/c14-13(15)7-6-10(8-13)9-17-12(16)18-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,16,17,18)
InChIKeyUYSLGLLCZAOVKY-UHFFFAOYSA-N
XLogP2.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.85
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

2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 120665928
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
2-[(4,4-difluorocyclohexyl)methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120762620
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 111858324
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-[(2-methylcyclopropyl)methyl]-1-phenylguanidine
CID 115600996
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 119147719
1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800092
1-phenyl-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970168

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine (CID 120665916) is 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine is N/C(=N\CC1CCC(F)(F)C1)Nc1ccccc1.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine?
The InChIKey is UYSLGLLCZAOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3/c14-13(15)7-6-10(8-13)9-17-12(16)18-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,16,17,18).
What are the key properties of 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine?
2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine has a molecular weight of 253.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine is sourced from PubChem (CID 120665916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).