1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine

C11H16BrFN4 — CID 116512697

IUPAC1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine
SMILESCCCC/N=C(\NN)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H16BrFN4/c1-2-3-6-15-11(17-14)16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,14H2,1H3,(H2,15,16,17)
InChIKeyRSPXCIVAVOLBSN-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.62
Rot. Bonds4

About 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine

1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine (PubChem CID 116512697) has the molecular formula C11H16BrFN4 and a molecular weight of 303.18 g/mol. Its IUPAC name is 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine.

Molecular Properties

Compound Name1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine
PubChem CID116512697
Molecular FormulaC11H16BrFN4
Molecular Weight303.18 g/mol
Exact Mass302.05
IUPAC Name1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine
SMILESCCCC/N=C(\NN)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H16BrFN4/c1-2-3-6-15-11(17-14)16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,14H2,1H3,(H2,15,16,17)
InChIKeyRSPXCIVAVOLBSN-UHFFFAOYSA-N
XLogP2.62
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-butyl-3-(2,4-dibromophenyl)guanidine
CID 116514777
1-amino-2-butyl-3-(4-fluoro-2-iodophenyl)guanidine
CID 116515734
1-amino-3-(2-bromophenyl)-2-butylguanidine
CID 116512329
1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
CID 116511775
1-amino-3-(5-bromo-2-fluorophenyl)-2-propylguanidine
CID 116513335
1-amino-2-butyl-3-(2-methoxyphenyl)guanidine
CID 116511512
1-amino-2-butyl-3-(5-iodo-2-methylphenyl)guanidine
CID 114258213
1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine
CID 116512701
1-amino-2-butyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]guanidine
CID 116515867
1-amino-2-butyl-3-(2,5-diethoxyphenyl)guanidine
CID 116511806
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine?
The IUPAC name of 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine (CID 116512697) is 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine.
What is the SMILES notation for 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine?
The canonical SMILES for 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine is CCCC/N=C(\NN)Nc1ccc(F)cc1Br.
What is the InChIKey of 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine?
The InChIKey is RSPXCIVAVOLBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN4/c1-2-3-6-15-11(17-14)16-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine?
1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine has a molecular weight of 303.18 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine is sourced from PubChem (CID 116512697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).