2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C14H16F5N3O — CID 120665920

IUPAC2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1CCC(F)(F)C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F5N3O/c15-13(16)6-5-9(7-13)8-21-12(20)22-10-1-3-11(4-2-10)23-14(17,18)19/h1-4,9H,5-8H2,(H3,20,21,22)
InChIKeyNJDMJRUFXKNUDM-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.75
Rot. Bonds4

About 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120665920) has the molecular formula C14H16F5N3O and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID120665920
Molecular FormulaC14H16F5N3O
Molecular Weight337.29 g/mol
Exact Mass337.12
IUPAC Name2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1CCC(F)(F)C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F5N3O/c15-13(16)6-5-9(7-13)8-21-12(20)22-10-1-3-11(4-2-10)23-14(17,18)19/h1-4,9H,5-8H2,(H3,20,21,22)
InChIKeyNJDMJRUFXKNUDM-UHFFFAOYSA-N
XLogP3.75
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenylguanidine
CID 120665916
2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120727879
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 120665928
2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120606178
2-[(4-methylmorpholin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111091294
2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514302
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111803487
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 120665920) is 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CC1CCC(F)(F)C1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is NJDMJRUFXKNUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N3O/c15-13(16)6-5-9(7-13)8-21-12(20)22-10-1-3-11(4-2-10)23-14(17,18)19/h1-4,9H,5-8H2,(H3,20,21,22).
What are the key properties of 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 337.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120665920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).