3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine

C28H40FNOS — CID 135218621

IUPAC3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCN(C)SOC)cc3)c(F)c2)CC1
InChIInChI=1S/C28H40FNOS/c1-4-5-6-8-22-10-14-24(15-11-22)26-18-19-27(28(29)21-26)25-16-12-23(13-17-25)9-7-20-30(2)32-31-3/h12-13,16-19,21-22,24H,4-11,14-15,20H2,1-3H3
InChIKeyIUBRILCZAHNJFW-UHFFFAOYSA-N
MW457.70 g/mol
LogP8.42
Rot. Bonds12

About 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine

3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine (PubChem CID 135218621) has the molecular formula C28H40FNOS and a molecular weight of 457.70 g/mol. Its IUPAC name is 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
PubChem CID135218621
Molecular FormulaC28H40FNOS
Molecular Weight457.70 g/mol
Exact Mass457.28
IUPAC Name3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCN(C)SOC)cc3)c(F)c2)CC1
InChIInChI=1S/C28H40FNOS/c1-4-5-6-8-22-10-14-24(15-11-22)26-18-19-27(28(29)21-26)25-16-12-23(13-17-25)9-7-20-30(2)32-31-3/h12-13,16-19,21-22,24H,4-11,14-15,20H2,1-3H3
InChIKeyIUBRILCZAHNJFW-UHFFFAOYSA-N
XLogP8.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine with MolForge

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Related Compounds

3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
CID 54153649
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323
N-methoxysulfanyl-N-methyl-3-[4-[4-[2-methyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]propan-1-amine
CID 135218736
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
CID 19609431
CID 19609431

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine (CID 135218621) is 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine is CCCCCC1CCC(c2ccc(-c3ccc(CCCN(C)SOC)cc3)c(F)c2)CC1.
What is the InChIKey of 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
The InChIKey is IUBRILCZAHNJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FNOS/c1-4-5-6-8-22-10-14-24(15-11-22)26-18-19-27(28(29)21-26)25-16-12-23(13-17-25)9-7-20-30(2)32-31-3/h12-13,16-19,21-22,24H,4-11,14-15,20H2,1-3H3.
What are the key properties of 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine?
3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine has a molecular weight of 457.70 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine is sourced from PubChem (CID 135218621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).