2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine

C13H18ClFN4O — CID 142736013

IUPAC2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine
SMILESNC1CCCCC1/N=C(\NO)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN4O/c14-9-7-8(5-6-10(9)15)17-13(19-20)18-12-4-2-1-3-11(12)16/h5-7,11-12,20H,1-4,16H2,(H2,17,18,19)
InChIKeyWFTHZTOWFJFBHS-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.50
Rot. Bonds2

About 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine

2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine (PubChem CID 142736013) has the molecular formula C13H18ClFN4O and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine.

Molecular Properties

Compound Name2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine
PubChem CID142736013
Molecular FormulaC13H18ClFN4O
Molecular Weight300.77 g/mol
Exact Mass300.12
IUPAC Name2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine
SMILESNC1CCCCC1/N=C(\NO)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN4O/c14-9-7-8(5-6-10(9)15)17-13(19-20)18-12-4-2-1-3-11(12)16/h5-7,11-12,20H,1-4,16H2,(H2,17,18,19)
InChIKeyWFTHZTOWFJFBHS-UHFFFAOYSA-N
XLogP2.50
TPSA82.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
CID 116511301
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine
CID 134091911
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine
CID 134091864
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 95711738
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628313
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea
CID 42645366

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine?
The IUPAC name of 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine (CID 142736013) is 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine.
What is the SMILES notation for 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine?
The canonical SMILES for 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine is NC1CCCCC1/N=C(\NO)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine?
The InChIKey is WFTHZTOWFJFBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN4O/c14-9-7-8(5-6-10(9)15)17-13(19-20)18-12-4-2-1-3-11(12)16/h5-7,11-12,20H,1-4,16H2,(H2,17,18,19).
What are the key properties of 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine?
2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine has a molecular weight of 300.77 g/mol, XLogP of 2.50, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine is sourced from PubChem (CID 142736013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).