2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol

C13H17ClFNO — CID 117397935

IUPAC2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol
SMILESCc1c(Cl)cc(F)c(O)c1C1(N)CCCCC1
InChIInChI=1S/C13H17ClFNO/c1-8-9(14)7-10(15)12(17)11(8)13(16)5-3-2-4-6-13/h7,17H,2-6,16H2,1H3
InChIKeyLIMIGECRZNVUQF-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.61
Rot. Bonds1

About 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol

2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol (PubChem CID 117397935) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol.

Molecular Properties

Compound Name2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol
PubChem CID117397935
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol
SMILESCc1c(Cl)cc(F)c(O)c1C1(N)CCCCC1
InChIInChI=1S/C13H17ClFNO/c1-8-9(14)7-10(15)12(17)11(8)13(16)5-3-2-4-6-13/h7,17H,2-6,16H2,1H3
InChIKeyLIMIGECRZNVUQF-UHFFFAOYSA-N
XLogP3.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminocyclopentyl)-6-chloro-3,4-dimethylphenol
CID 117352045
2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-fluoro-3-methylphenol
CID 117361338
2-(1-aminocyclohexyl)-3,4,6-trifluorophenol
CID 117364421
2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol
CID 117387590
2-(1-aminocyclopropyl)-6-chloro-3,4-dimethylphenol
CID 84782034
2-(1-aminocyclohexyl)-6-fluoro-4-methylphenol
CID 117320128
2-(1-aminocyclopentyl)-6-chloro-3-methylphenol
CID 84790709
1-(5-chloro-2-fluoro-3,6-dimethylphenyl)cyclopropan-1-amine
CID 84783125
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexan-1-amine
CID 117456401
1-(6-chloro-2-fluoro-3-methylphenyl)cyclohexan-1-amine
CID 117356604
1-(3-fluoro-2,6-dimethylphenyl)cyclopentan-1-amine
CID 84779827
2-(1-aminocyclopentyl)-3,5,6-trimethylphenol
CID 117112800

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol?
The IUPAC name of 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol (CID 117397935) is 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol.
What is the SMILES notation for 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol?
The canonical SMILES for 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol is Cc1c(Cl)cc(F)c(O)c1C1(N)CCCCC1.
What is the InChIKey of 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol?
The InChIKey is LIMIGECRZNVUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-8-9(14)7-10(15)12(17)11(8)13(16)5-3-2-4-6-13/h7,17H,2-6,16H2,1H3.
What are the key properties of 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol?
2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol has a molecular weight of 257.74 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol is sourced from PubChem (CID 117397935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).