2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine

C9H18FN3 — CID 146490883

IUPAC2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
SMILESC=CC[C@@H](F)C(C)N/C(N)=N/CC
InChIInChI=1S/C9H18FN3/c1-4-6-8(10)7(3)13-9(11)12-5-2/h4,7-8H,1,5-6H2,2-3H3,(H3,11,12,13)/t7?,8-/m1/s1
InChIKeyNASPRZDOQGLLOQ-BRFYHDHCSA-N
MW187.26 g/mol
LogP1.21
Rot. Bonds5

About 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine

2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine (PubChem CID 146490883) has the molecular formula C9H18FN3 and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
PubChem CID146490883
Molecular FormulaC9H18FN3
Molecular Weight187.26 g/mol
Exact Mass187.15
IUPAC Name2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
SMILESC=CC[C@@H](F)C(C)N/C(N)=N/CC
InChIInChI=1S/C9H18FN3/c1-4-6-8(10)7(3)13-9(11)12-5-2/h4,7-8H,1,5-6H2,2-3H3,(H3,11,12,13)/t7?,8-/m1/s1
InChIKeyNASPRZDOQGLLOQ-BRFYHDHCSA-N
XLogP1.21
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine?
The IUPAC name of 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine (CID 146490883) is 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine.
What is the SMILES notation for 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine?
The canonical SMILES for 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine is C=CC[C@@H](F)C(C)N/C(N)=N/CC.
What is the InChIKey of 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine?
The InChIKey is NASPRZDOQGLLOQ-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H18FN3/c1-4-6-8(10)7(3)13-9(11)12-5-2/h4,7-8H,1,5-6H2,2-3H3,(H3,11,12,13)/t7?,8-/m1/s1.
What are the key properties of 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine?
2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine has a molecular weight of 187.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine is sourced from PubChem (CID 146490883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).