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

C12H13F3N4O2 — CID 122082212

IUPAC1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)NC1CC1
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)8-3-7(4-10(5-8)19(20)21)6-17-11(16)18-9-1-2-9/h3-5,9H,1-2,6H2,(H3,16,17,18)
InChIKeyYCCVQHPMJVKWQY-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.18
Rot. Bonds4

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

1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 122082212) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID122082212
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)NC1CC1
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)8-3-7(4-10(5-8)19(20)21)6-17-11(16)18-9-1-2-9/h3-5,9H,1-2,6H2,(H3,16,17,18)
InChIKeyYCCVQHPMJVKWQY-UHFFFAOYSA-N
XLogP2.18
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.18
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-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 120602794
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyanoguanidine
CID 142011497
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine
CID 103111167
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclopropyl-2-(pyridin-4-ylmethyl)guanidine
CID 62362184
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 122082212) is 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine is N/C(=N\Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is YCCVQHPMJVKWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c13-12(14,15)8-3-7(4-10(5-8)19(20)21)6-17-11(16)18-9-1-2-9/h3-5,9H,1-2,6H2,(H3,16,17,18).
What are the key properties of 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine?
1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 302.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 122082212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).