N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine

C17H26FNS — CID 63808662

IUPACN-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SC2CCCC(C)C2)c(F)c1
InChIInChI=1S/C17H26FNS/c1-3-9-19-12-14-7-8-17(16(18)11-14)20-15-6-4-5-13(2)10-15/h7-8,11,13,15,19H,3-6,9-10,12H2,1-2H3
InChIKeyVAXGJQXBPNJFSW-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.00
Rot. Bonds6

About N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine

N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63808662) has the molecular formula C17H26FNS and a molecular weight of 295.47 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63808662
Molecular FormulaC17H26FNS
Molecular Weight295.47 g/mol
Exact Mass295.18
IUPAC NameN-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SC2CCCC(C)C2)c(F)c1
InChIInChI=1S/C17H26FNS/c1-3-9-19-12-14-7-8-17(16(18)11-14)20-15-6-4-5-13(2)10-15/h7-8,11,13,15,19H,3-6,9-10,12H2,1-2H3
InChIKeyVAXGJQXBPNJFSW-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63807774
N-[(4-cyclopentylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63814069
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
CID 81159400
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884
N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine
CID 63808831
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
N-benzyl-2-(3-methylcyclohexyl)sulfanylethanamine
CID 62720496
N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 79332857
CID 171637673
CID 171637673
1-[5-fluoro-2-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
CID 63532460
3-(2,4-difluorophenyl)sulfanyl-N-methylcyclohexan-1-amine
CID 64717998
2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
CID 107880249

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine (CID 63808662) is N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(SC2CCCC(C)C2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is VAXGJQXBPNJFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNS/c1-3-9-19-12-14-7-8-17(16(18)11-14)20-15-6-4-5-13(2)10-15/h7-8,11,13,15,19H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 295.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63808662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).