2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

C14H22BrFIN3 — CID 110967221

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC(C)(C)C.I
InChIInChI=1S/C14H21BrFN3.HI/c1-5-17-13(19-14(2,3)4)18-9-10-8-11(16)6-7-12(10)15;/h6-8H,5,9H2,1-4H3,(H2,17,18,19);1H
InChIKeyHJSWMAQHDRSSBP-UHFFFAOYSA-N
MW458.16 g/mol
LogP4.06
Rot. Bonds3

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (PubChem CID 110967221) has the molecular formula C14H22BrFIN3 and a molecular weight of 458.16 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
PubChem CID110967221
Molecular FormulaC14H22BrFIN3
Molecular Weight458.16 g/mol
Exact Mass457.00
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC(C)(C)C.I
InChIInChI=1S/C14H21BrFN3.HI/c1-5-17-13(19-14(2,3)4)18-9-10-8-11(16)6-7-12(10)15;/h6-8H,5,9H2,1-4H3,(H2,17,18,19);1H
InChIKeyHJSWMAQHDRSSBP-UHFFFAOYSA-N
XLogP4.06
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.16
LogP ≤ 54.06
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605046
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962176
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235951
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655419
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
2-[(2-bromo-5-fluorophenyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430969
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965962
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (CID 110967221) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1Br)NC(C)(C)C.I.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The InChIKey is HJSWMAQHDRSSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3.HI/c1-5-17-13(19-14(2,3)4)18-9-10-8-11(16)6-7-12(10)15;/h6-8H,5,9H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide has a molecular weight of 458.16 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110967221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).