1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine

C11H15BrFN3 — CID 107638216

IUPAC1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine
SMILESCC(C)(C)/N=C(\N)Nc1cc(F)ccc1Br
InChIInChI=1S/C11H15BrFN3/c1-11(2,3)16-10(14)15-9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H3,14,15,16)
InChIKeyWPUARHBZXRKQPD-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.11
Rot. Bonds1

About 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine

1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine (PubChem CID 107638216) has the molecular formula C11H15BrFN3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine
PubChem CID107638216
Molecular FormulaC11H15BrFN3
Molecular Weight288.16 g/mol
Exact Mass287.04
IUPAC Name1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine
SMILESCC(C)(C)/N=C(\N)Nc1cc(F)ccc1Br
InChIInChI=1S/C11H15BrFN3/c1-11(2,3)16-10(14)15-9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H3,14,15,16)
InChIKeyWPUARHBZXRKQPD-UHFFFAOYSA-N
XLogP3.11
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.11
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'}

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Related Compounds

1-(4-bromo-3-fluorophenyl)-2-tert-butylguanidine
CID 65436239
(2-bromo-5-fluorophenyl)urea
CID 99639427
N-(2-bromo-5-fluorophenyl)-2,2-difluoropropanamide
CID 130674064
N-(2-bromo-5-fluorophenyl)-2-methyl-2-(methylamino)propanamide
CID 107625596
2-(aminomethyl)-N-(2-bromo-5-fluorophenyl)-4,4-dimethylpentanamide
CID 107625734
3-(2-bromo-5-fluorophenyl)-1,1-dimethylurea
CID 103755890
N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide
CID 174571638
1-(2,5-difluorophenyl)-2-methylguanidine
CID 62379981
4-(2-bromo-5-fluoroanilino)-2-methylbutan-2-ol
CID 104952393
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
3-amino-N-(2-bromo-5-fluorophenyl)-2-methylpropanamide
CID 107625700

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine (CID 107638216) is 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine is CC(C)(C)/N=C(\N)Nc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine?
The InChIKey is WPUARHBZXRKQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3/c1-11(2,3)16-10(14)15-9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H3,14,15,16).
What are the key properties of 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine?
1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine has a molecular weight of 288.16 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine is sourced from PubChem (CID 107638216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).