1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide

C16H21F3IN3 — CID 120671387

IUPAC1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESI.N/C(=N\[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)NC1CCCCC1
InChIInChI=1S/C16H20F3N3.HI/c17-12-6-9(7-13(18)15(12)19)11-8-14(11)22-16(20)21-10-4-2-1-3-5-10;/h6-7,10-11,14H,1-5,8H2,(H3,20,21,22);1H/t11-,14+;/m0./s1
InChIKeyDPRFIRBFAMBNRY-YECZQDJWSA-N
MW439.26 g/mol
LogP3.81
Rot. Bonds3

About 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide

1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 120671387) has the molecular formula C16H21F3IN3 and a molecular weight of 439.26 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID120671387
Molecular FormulaC16H21F3IN3
Molecular Weight439.26 g/mol
Exact Mass439.07
IUPAC Name1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESI.N/C(=N\[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)NC1CCCCC1
InChIInChI=1S/C16H20F3N3.HI/c17-12-6-9(7-13(18)15(12)19)11-8-14(11)22-16(20)21-10-4-2-1-3-5-10;/h6-7,10-11,14H,1-5,8H2,(H3,20,21,22);1H/t11-,14+;/m0./s1
InChIKeyDPRFIRBFAMBNRY-YECZQDJWSA-N
XLogP3.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide (CID 120671387) is 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide is I.N/C(=N\[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is DPRFIRBFAMBNRY-YECZQDJWSA-N. The full InChI is InChI=1S/C16H20F3N3.HI/c17-12-6-9(7-13(18)15(12)19)11-8-14(11)22-16(20)21-10-4-2-1-3-5-10;/h6-7,10-11,14H,1-5,8H2,(H3,20,21,22);1H/t11-,14+;/m0./s1.
What are the key properties of 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide?
1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 439.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 120671387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).