1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine

C12H24FN3 — CID 163919220

IUPAC1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine
SMILESC=CC(F)[C@H](C)[C@H](C)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H24FN3/c1-7-10(13)8(2)9(3)15-11(14)16-12(4,5)6/h7-10H,1H2,2-6H3,(H3,14,15,16)/t8-,9+,10?/m1/s1
InChIKeyQYYNEVPPIKEQGA-ZDGBYWQASA-N
MW229.34 g/mol
LogP2.24
Rot. Bonds4

About 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine

1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine (PubChem CID 163919220) has the molecular formula C12H24FN3 and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine
PubChem CID163919220
Molecular FormulaC12H24FN3
Molecular Weight229.34 g/mol
Exact Mass229.20
IUPAC Name1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine
SMILESC=CC(F)[C@H](C)[C@H](C)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H24FN3/c1-7-10(13)8(2)9(3)15-11(14)16-12(4,5)6/h7-10H,1H2,2-6H3,(H3,14,15,16)/t8-,9+,10?/m1/s1
InChIKeyQYYNEVPPIKEQGA-ZDGBYWQASA-N
XLogP2.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.24
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 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine (CID 163919220) is 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine is C=CC(F)[C@H](C)[C@H](C)/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine?
The InChIKey is QYYNEVPPIKEQGA-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H24FN3/c1-7-10(13)8(2)9(3)15-11(14)16-12(4,5)6/h7-10H,1H2,2-6H3,(H3,14,15,16)/t8-,9+,10?/m1/s1.
What are the key properties of 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine?
1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine has a molecular weight of 229.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(2S,3R)-4-fluoro-3-methylhex-5-en-2-yl]guanidine is sourced from PubChem (CID 163919220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).