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

C13H18BrFN4 — CID 116512701

IUPAC1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine
SMILESNN/C(=N\C1CCCCC1)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN4/c14-11-8-9(15)6-7-12(11)18-13(19-16)17-10-4-2-1-3-5-10/h6-8,10H,1-5,16H2,(H2,17,18,19)
InChIKeyNJNWIACWKGKWPC-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.15
Rot. Bonds2

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

1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine (PubChem CID 116512701) has the molecular formula C13H18BrFN4 and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine.

Molecular Properties

Compound Name1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine
PubChem CID116512701
Molecular FormulaC13H18BrFN4
Molecular Weight329.22 g/mol
Exact Mass328.07
IUPAC Name1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine
SMILESNN/C(=N\C1CCCCC1)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H18BrFN4/c14-11-8-9(15)6-7-12(11)18-13(19-16)17-10-4-2-1-3-5-10/h6-8,10H,1-5,16H2,(H2,17,18,19)
InChIKeyNJNWIACWKGKWPC-UHFFFAOYSA-N
XLogP3.15
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-3-(4-fluoro-2-methylphenyl)guanidine
CID 116512508
1-amino-2-cyclopentyl-3-(4-fluoro-2-methoxyphenyl)guanidine
CID 116514289
1-(2-bromo-4-fluorophenyl)-2-cyclopropylguanidine
CID 62380000
1-amino-3-(4-bromo-5-fluoro-2-methylphenyl)-2-cyclopentylguanidine
CID 116516504
1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine
CID 114261798
1-amino-2-cyclohexyl-3-(3-fluoro-5-methylphenyl)guanidine
CID 116515705
1-amino-2-cyclohexyl-3-(2,6-dichloro-4-fluorophenyl)guanidine
CID 104887975
1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116515518
1-amino-3-(2-bromo-4-fluorophenyl)-2-butylguanidine
CID 116512697
N-(2-bromo-4-fluorophenyl)cyclooctanamine
CID 28939094
1-amino-2-cyclohexyl-3-(2-methoxy-5-methylphenyl)guanidine
CID 116512151
N-amino-N'-cycloheptyl-2,4-difluorobenzenecarboximidamide
CID 61361337

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine?
The IUPAC name of 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine (CID 116512701) is 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine.
What is the SMILES notation for 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine?
The canonical SMILES for 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine is NN/C(=N\C1CCCCC1)Nc1ccc(F)cc1Br.
What is the InChIKey of 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine?
The InChIKey is NJNWIACWKGKWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN4/c14-11-8-9(15)6-7-12(11)18-13(19-16)17-10-4-2-1-3-5-10/h6-8,10H,1-5,16H2,(H2,17,18,19).
What are the key properties of 1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine?
1-amino-3-(2-bromo-4-fluorophenyl)-2-cyclohexylguanidine has a molecular weight of 329.22 g/mol, XLogP of 3.15, 2 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-cyclohexylguanidine is sourced from PubChem (CID 116512701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).