1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine

C14H17F3N4O2 — CID 120602794

IUPAC1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)NC1CCCC1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-5-9(6-12(7-10)21(22)23)8-19-13(18)20-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H3,18,19,20)
InChIKeyFHONMZHRLNDFQM-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.96
Rot. Bonds4

About 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine

1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 120602794) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID120602794
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)NC1CCCC1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-5-9(6-12(7-10)21(22)23)8-19-13(18)20-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H3,18,19,20)
InChIKeyFHONMZHRLNDFQM-UHFFFAOYSA-N
XLogP2.96
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 122082212
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050169
2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride
CID 14853437
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine
CID 142011497
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
1-cyclobutyl-2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 122095523
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 120602794) is 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine is N/C(=N\Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is FHONMZHRLNDFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)10-5-9(6-12(7-10)21(22)23)8-19-13(18)20-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H3,18,19,20).
What are the key properties of 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 330.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 120602794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).