1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine

C14H18BrClFNS — CID 106762589

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
SMILESNC(CSC1CCCCC1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H18BrClFNS/c15-11-7-6-10(14(17)13(11)16)12(18)8-19-9-4-2-1-3-5-9/h6-7,9,12H,1-5,8,18H2
InChIKeyKUFSIOSXCFOOIV-UHFFFAOYSA-N
MW366.73 g/mol
LogP5.31
Rot. Bonds4

About 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine (PubChem CID 106762589) has the molecular formula C14H18BrClFNS and a molecular weight of 366.73 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
PubChem CID106762589
Molecular FormulaC14H18BrClFNS
Molecular Weight366.73 g/mol
Exact Mass365.00
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
SMILESNC(CSC1CCCCC1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H18BrClFNS/c15-11-7-6-10(14(17)13(11)16)12(18)8-19-9-4-2-1-3-5-9/h6-7,9,12H,1-5,8,18H2
InChIKeyKUFSIOSXCFOOIV-UHFFFAOYSA-N
XLogP5.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine
CID 106942562
7-bicyclo[4.1.0]heptanyl-(4-bromo-3-chloro-2-fluorophenyl)methanamine
CID 106764465
2-cyclopentylsulfanyl-1-(4-fluoro-2-methylphenyl)ethanamine
CID 65138607
2-cyclopentylsulfanyl-1-(2-fluoro-3-methoxyphenyl)ethanamine
CID 82807188
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanamine
CID 65139295
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3-chlorophenyl)sulfanylethanamine
CID 106762672
2-cyclopentylsulfanyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 65138658
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 106764537
(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107191802
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 106762883
2-cyclohexylsulfanyl-1-(2,4,5-trimethylphenyl)ethanamine
CID 65139652

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine (CID 106762589) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine is NC(CSC1CCCCC1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine?
The InChIKey is KUFSIOSXCFOOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNS/c15-11-7-6-10(14(17)13(11)16)12(18)8-19-9-4-2-1-3-5-9/h6-7,9,12H,1-5,8,18H2.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine?
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine has a molecular weight of 366.73 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine is sourced from PubChem (CID 106762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).