2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine

C16H26FN3 — CID 90210320

IUPAC2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine
SMILESCc1cc(C(C)(C)C)cc(CCCCN=C(N)N)c1F
InChIInChI=1S/C16H26FN3/c1-11-9-13(16(2,3)4)10-12(14(11)17)7-5-6-8-20-15(18)19/h9-10H,5-8H2,1-4H3,(H4,18,19,20)
InChIKeyYEZKRKAXSKVBKF-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.03
Rot. Bonds5

About 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine

2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine (PubChem CID 90210320) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine
PubChem CID90210320
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine
SMILESCc1cc(C(C)(C)C)cc(CCCCN=C(N)N)c1F
InChIInChI=1S/C16H26FN3/c1-11-9-13(16(2,3)4)10-12(14(11)17)7-5-6-8-20-15(18)19/h9-10H,5-8H2,1-4H3,(H4,18,19,20)
InChIKeyYEZKRKAXSKVBKF-UHFFFAOYSA-N
XLogP3.03
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-Tert-butylphenyl)phenyl]methyl]guanidine
CID 71462731
1-[2-(2-Fluorophenyl)ethyl]guanidine hydrochloride
CID 132372549
2-[2-(2-fluorophenyl)ethyl](11C)guanidine
CID 16220905
2-[2-(3-fluorophenyl)ethyl](11C)guanidine
CID 16221748
2-[2-(4-fluorophenyl)ethyl](11C)guanidine
CID 16221749
1-(Diaminomethylidene)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 83037144
1-(4-Phenylbutyl)guanidine
CID 11357246
2-[2-(4-Tert-butylphenyl)-2-methylpropyl]guanidine
CID 75432859
N-[2-(4-Fluoro-phenyl)-ethyl]-guanidine
CID 7176009
2-[2-(3-Fluorophenyl)ethyl]guanidine
CID 11528455
2-[2-(2-Fluorophenyl)ethyl]guanidine
CID 16220818
methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
CID 19861111

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine?
The IUPAC name of 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine (CID 90210320) is 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine.
What is the SMILES notation for 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine?
The canonical SMILES for 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine is Cc1cc(C(C)(C)C)cc(CCCCN=C(N)N)c1F.
What is the InChIKey of 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine?
The InChIKey is YEZKRKAXSKVBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-11-9-13(16(2,3)4)10-12(14(11)17)7-5-6-8-20-15(18)19/h9-10H,5-8H2,1-4H3,(H4,18,19,20).
What are the key properties of 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine?
2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine has a molecular weight of 279.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine is sourced from PubChem (CID 90210320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).